Day: January 30, 2023

Heterocyclic polyfluoro compounds. X. Nucleophilic substitution in tetrafluoropyrimidine was written by Banks, Ronald E.;Field, D. S.;Haszeldine, Robert N.. And the article was included in Journal of the Chemical Society [Section] C: Organic in 1967.SDS of cas: 17573-78-3 This article mentions the following:

Tetrafluoropyrimidine, prepared in high yield by reaction of tetrachloropyrimidine with anhydrous KF at elevated temperatures, is highly susceptible to attack by nucleophiles; the ease of displacement of ring fluorines decreases in the order 4- and 6- > 2- >> 5-. Through use of appropriate nucleophilic reagents the fluoropyrimidines I-III (Y = NH2, OMe, NHPh, NHMe, or NMe2), and IV (Z = OMe) were prepared The structures of these compounds were established by N.M.R. spectroscopy. Interpretation of the orientation of nucleophilic attack on tetrafluoropyrimidine and on pentafluoropyridine is provided. In the experiment, the researchers used many compounds, for example, 4,5,6-Trifluoropyrimidine (cas: 17573-78-3SDS of cas: 17573-78-3).

4,5,6-Trifluoropyrimidine (cas: 17573-78-3) belongs to pyrimidine derivatives. Heterocyclic compounds bearing the pyrimidine core are of tremendous interest as they constitute an important class of natural and synthetic compounds exhibiting diverse useful biological activities that hold attractive potential for clinical translation as therapeutic agents in alleviation of a myriad of diseases. A Cu-catalyzed and 4-HO-TEMPO-mediated [3 + 3] annulation of commercially available amidines with saturated ketones enables an efficient and facile synthesis of structurally important pyrimidines via a cascade reaction of oxidative dehydrogenation/annulation/oxidative aromatization.SDS of cas: 17573-78-3

Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

Morpholino pyrimidinyl acetamides: design, green chemical one-pot synthesis, and in vitro microbiological evaluation was written by Kanagarajan, V.;Gopalakrishnan, M.. And the article was included in Pharmaceutical Chemistry Journal in 2011.SDS of cas: 40230-24-8 This article mentions the following:

Morpholinylpyrimidinylacetamides I (R = H, Me, F; R¹ = H, OMe, F) were synthesized by green “one-pot” reaction under microwave irradiation in dry medium. The synthesized compounds were characterized by m.p., elemental anal., mass spectrometry, FT-IR spectroscopy, and one-dimensional NMR (¹H and ¹³C) spectroscopic data. All the synthesized compounds were screened for their in vitro antibacterial and antifungal activities against clin. isolated bacterial strains of Bacillus subtilis, Bacillus cerues, Micrococcus luteus, Salmonella typhii, Shigella felxneri and fungal strains of Aspergillus niger, Candida albicans, Candida 6 and Candida 51 and the results are discussed. In the experiment, the researchers used many compounds, for example, 4,6-Diphenylpyrimidin-2-amine (cas: 40230-24-8SDS of cas: 40230-24-8).

4,6-Diphenylpyrimidin-2-amine (cas: 40230-24-8) belongs to pyrimidine derivatives. Pyrimidine also found in many synthetic compounds such as barbiturates and the HIV drug, zidovudine. For example, the neurotoxin tetrodotoxin is a pyrimidine derivative. It is found in a number of species including the Japanese puffer fish, the blue-ringed octopus, and the orange-bellied newt. Tetrodotoxin prevents the transmission of nerve signals and can result in paralysis and death.SDS of cas: 40230-24-8

Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

S(+)-4-(1-Phenylethylamino)quinazolines as Inhibitors of Human Immunoglobulin E Synthesis: Potency Is Dictated by Stereochemistry and Atomic Point Charges at N-1 was written by Berger, Michael;Albrecht, Bettina;Berces, Attila;Ettmayer, Peter;Neruda, Wolfgang;Woisetschlaeger, Maximilian. And the article was included in Journal of Medicinal Chemistry in 2001.HPLC of Formula: 175137-21-0 This article mentions the following:

The pathogenesis of allergic diseases is associated with elevated levels of IgE (IgE), a high throughput reporter gene assay in a human B-cell line to screen for low mol. weight IgE inhibitory compds was developed. Monitoring the IL-4 driven IgE-germline promoter activity (IgE-GLP), 4-(1-phenylethylamino)quinazolines was discovered as potent inhibitors of IgE-germline gene expression. Testing of the individual enantiomers revealed that only the S(+) enantiomer (I) was active. A cell viability assay done in the same cell line in parallel discriminated the dose-dependent inhibition from a general antiproliferative effect. The observed correlation of the inhibitory potencies found in the reporter gene assay with those measured by IgE-ELISA in primary human splenocytes provided evidence that the blockade of IgE synthesis is the direct consequence of IgE-germline gene inhibition, thereby validating the reporter gene assay. Parallel synthesis in solution rapidly provided a series of analogs of compound I with modifications in the phenethylamine side chain and the quinazoline core for SAR studies. Increasing the lipophilicity of the arylalkylamine moiety yielded S(+)-4-(1-(2-naphthyl)ethylamino)quinazoline (II) as the most potent inhibitor (IC₅₀ of 14 nM) while the R(-) enantiomer was again found to be inactive. Within the set of S enantiomers, quantum mech. calculations revealed that the IgE inhibitory activity can be quant. described by the charge at N-1 of the heterocyclic core and to a lesser extent by the molar refractivity. These results demonstrate the importance of electron-deficient fused 4-aminopyrimidines and lipophilic side chains for biol. activity. The strong preference for the S configuration of the phenethylamine side chain is remarkable insofar as biol. activity for fused 4-(1-phenylethylamino)pyrimidines has been published for the R enantiomers only (EGFR tyrosine kinase inhibition). In the experiment, the researchers used many compounds, for example, 4-Chloro-7-methylthieno[3,2-d]pyrimidine (cas: 175137-21-0HPLC of Formula: 175137-21-0).

4-Chloro-7-methylthieno[3,2-d]pyrimidine (cas: 175137-21-0) belongs to pyrimidine derivatives. The pyrimidine ring system has wide occurrence in nature as substituted and ring fused compounds and derivatives. Pyrimidine derivatives have been used in a wide variety of pharmaceuticals including general anesthetics, anti-epilepsy medication, anti-malaria medication, drugs for treating high blood pressure, and HIV medication.HPLC of Formula: 175137-21-0

Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

Clustering and Nonclustering Modifier Mixtures in Differential Mobility Spectrometry for Multidimensional Liquid Chromatography Ion Mobility-Mass Spectrometry Analysis was written by Ruskic, David;Klont, Frank;Hopfgartner, Gerard. And the article was included in Analytical Chemistry (Washington, DC, United States) in 2021.Related Products of 1220-83-3 This article mentions the following:

Modifiers provide fast and reliable tuning of separation in differential mobility spectrometry (DMS). DMS selectivity for separating isomeric mols. depends on the clustering modifier concentration, which is typically 1.5-3 mol % ratio of isopropanol or ethanol in nitrogen. Low concentrations (0.1%) of isopropanol were found to improve resolution and sensitivity but at the cost of practicality and robustness. Replacing the single-channel DMS pump with a binary high-performance liquid chromatog. (HPLC) pump enabled the generation of modifier mixtures at a constant flow rate using an isocratic or gradient mode, and the anal. benefits of the system were investigated considering cyclohexane, n-hexane, or n-octane as nonclustering modifiers and isopropanol or ethanol as clustering modifiers. It was found that clustering and nonclustering modifier mixtures enable optimization of selectivity, resolution, and sensitivity for different positional isomers and diastereoisomers. Data further suggested different ion separation mechanisms depending on the modifier ratios. For 85 analytes, the absolute difference in compensation voltages (CoVs) between pure nitrogen and cyclohexane at 1.5 mol % ratio was below 4 V, demonstrating its potential as a nonclustering modifier. Cyclohexane’s nonclustering behavior was further supported by mol. modeling using d. functional theory (DFT) and calculated cluster binding energies, showing pos. ΔG values. The ability to control analyte CoVs by adjusting modifier concentrations in isocratic and gradient modes is beneficial for optimizing multidimensional LCxDMS-MS. It is fast and effective for manipulating the DMS scanning window size to realize shorter mass spectrometry (MS) acquisition cycle times while maintaining a sufficient number of CoV steps and without compromising DMS separation performance. In the experiment, the researchers used many compounds, for example, 4-Amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide (cas: 1220-83-3Related Products of 1220-83-3).

4-Amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide (cas: 1220-83-3) belongs to pyrimidine derivatives. Pyrimidine is an aromatic heterocyclic organic compound similar to pyridine. Therapy for fungal infections is based mainly on four classes of antifungals: azoles, echinocandins, polyenes, and pyrimidine analogs.Related Products of 1220-83-3

Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

Removal of Targeted Pharmaceuticals and Personal Care Products from Wastewater Treatment Plants using QSAR Model was written by Madhura, Lavanya;Singh, Shalini;Kanchi, Suvardhan;Sabela, Myalowenkosi I.;Bisetty, Krishna;Inamuddin. And the article was included in Current Analytical Chemistry in 2021.Category: pyrimidines This article mentions the following:

Because of their intrinsic ability to induce physiol. effects in humans at low doses, pharmaceuticals and personal care products (PPCPs) are a unique group of emerging environmental pollutants. A number of studies have confirmed the occurrence of different PPCPs in the environment, which raises concerns about possible adverse effects on humans and wildlife. The removal of PPCPs from wastewaters has become a major activity to reduce pollution due to their adverse effects on humans and aquatic ecosystems. This study aimed to design a Quant. Structure Activity Relationship (QSAR) model for the removal of 57 PPCPs from wastewater treatment plants (WWTPs) of historical data obtained from plants located in South Korea. The target compounds of PPCPs were optimized geometrically using a Forcite-Geometry code, assembled in Material Studio 2016. The removal efficiency of PPCPs is dependent on several preliminary mol. descriptors including rotatable bonds (RBs), hydrogen bond donor (HBD), total mol. mass (TMM), binding energy (BE), atom count (AC), element count (EC), total energy (TE), total dipole (TD), HOMO (HOMO) and LUMO (LUMO). A Genetic Function Approximation (GFA) method was adopted to perform regression anal. and create correlation between exptl. data (literature) and measured data (QSAR model). Conclusion: A QSAR model equation was established and used to predict removal efficiency of 57 PPCPs; the results obtained showed goodness of fit, R² greater than 0.90 indicating that the internal and external validations were also performed on the model. In the experiment, the researchers used many compounds, for example, 4-Amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide (cas: 1220-83-3Category: pyrimidines).

4-Amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide (cas: 1220-83-3) belongs to pyrimidine derivatives. The pyrimidine nitrogenous bases are derived from the organic compound pyrimidine through the addition of various functional groups. A Cu-catalyzed and 4-HO-TEMPO-mediated [3 + 3] annulation of commercially available amidines with saturated ketones enables an efficient and facile synthesis of structurally important pyrimidines via a cascade reaction of oxidative dehydrogenation/annulation/oxidative aromatization.Category: pyrimidines

Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

Multi-spectroscopic and molecular docking studies of human serum albumin interactions with sulfametoxydiazine and sulfamonomethoxine was written by Liao, Tancong;Zhang, Yuai;Huang, Xiaojian;Jiang, Zheng;Tuo, Xun. And the article was included in Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy in 2021.Name: 4-Amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide This article mentions the following:

Sulfonamides are a kind of antibiotics which have been widely used as feed additives for livestock and poultry. However, sulfa drugs have raised worldwide concerns because of their adverse impact on human health. In this study, two sulfonamides, sulfametoxydiazine (SMD) and sulfamonomethoxine (SMM), were selected to explore the binding modes with human serum albumin (HSA). The spectroscopic approaches revealed that SMD or SMM could spontaneously enter into the binding site I of HSA through hydrogen bond interactions and van der Waals forces, and that SMD exhibited much stronger binding affinity toward HSA than SMM at different temperatures (p < 0.01, n = 3). The binding constants for SMD-HSA and SMM-HSA were determined to be (8.297 ± 0.010) x 104 L·mol-1 and (1.178 ± 0.008) x 104 L·mol-1 at 298 K, resp. The interaction of SMD or SMM to HSA induced microenvironmental and conformational changes in HSA, where SMD had a greater effect on the α-helix content of HSA. Anal. from mol. docking implied that the amino acid residues of HSA, such as Arg222, Ala291 and Leu238, played key roles in the sulfonamide-HSA binding process. Meanwhile, hydrogen bonds might be a key factor contributing to the binding affinity of sulfa drugs and HSA. Addnl., the combined use of SMD and SMM led to an obvious variation in Ka values of binary systems (p < 0.01, n = 3). These findings might be helpful to understand the biol. effects of sulfonamides in humans. In the experiment, the researchers used many compounds, for example, 4-Amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide (cas: 1220-83-3Name: 4-Amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide).

4-Amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide (cas: 1220-83-3) belongs to pyrimidine derivatives. Pyrimidines are isomeric with two other forms of diazines: pyridazine, with the nitrogen atoms in the 1 and 2 positions; and pyrazine, with the nitrogen atoms in the 1 and 4 positions. As nucleotides in DNA and RNA, pyrimidine nucleotide derivatives have a wide range of biological applications. For example, pyrimidine derivatives are useful in DNA repair studies involving cancer and epigenetics.Name: 4-Amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide

Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

Suspect, non-target and target screening of pharmaceuticals and personal care products (PPCPs) in a drinking water system was written by Wang, Yu-Qing;Hu, Li-Xin;Zhao, Jia-Hui;Han, Yu;Liu, You-Sheng;Zhao, Jian-Liang;Yang, Bin;Ying, Guang-Guo. And the article was included in Science of the Total Environment in 2022.Electric Literature of C11H12N4O3S This article mentions the following:

Drinking water quality and safety are very important in protecting human health. Chem. contaminants in drinking water system have become an increasing concern. Our knowledge about what chems. are present in drinking water is still limited. Here we screened chems. of emerging concern in a conventional drinking water system based on suspect, non-target screening and target anal., and assessed their variations in different seasons and different treatment units. Overall, 720 chems. were identified with HRMS databases from the suspect and non-target screening and 48 chems. in five categories were further confirmed with the high confidence level, with predominance of pharmaceuticals and personal care products (PPCPs) and pesticides. Four compounds are newly found in aquatic environment with no literature or chem. occurrence data record. Temporal variations and variable removals were observed for these chems. in the system. Target anal. of 110 PPCPs showed detection of 21, 19 and 22 compounds in the drinking water treatment plant with a concentration range of 0.11-844 ng/L in the three seasons, but only 8, 9 and 15 compounds detected in tap water (0.16-32.5 ng/L). The variations of the detected chems. were less obvious in tap water, with most having concentrations below 2 ng/L. The results indicated efficient removal for most PPCPs in the drinking water system. The findings from this study demonstrated the strong capability of combined non-target screening and target anal. in identifying and assessing various organic chems. in drinking water system. In the experiment, the researchers used many compounds, for example, 4-Amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide (cas: 1220-83-3Electric Literature of C11H12N4O3S).

4-Amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide (cas: 1220-83-3) belongs to pyrimidine derivatives. The pyrimidine nitrogenous bases are derived from the organic compound pyrimidine through the addition of various functional groups. Pyrimidine derivatives also play an important role in drug development, either in concert with other compounds or on their own.Electric Literature of C11H12N4O3S

Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

Heterocyclic electrophiles as new MurA inhibitors was written by Keeley, Aaron;Abranyi-Balogh, Peter;Hrast, Martina;Imre, Timea;Ilas, Janez;Gobec, Stanislav;Keseru, Gyoergy M.. And the article was included in Archiv der Pharmazie (Weinheim, Germany) in 2018.Computed Properties of C6H4N2 This article mentions the following:

An electrophilic fragment library of small heterocycles was developed and characterized in the surrogate GSH-reactivity assay and aqueous stability test that revealed their potential as covalent warheads. Screening the library against MurA from Staphylococcus aureus (MurA_SA) and Escherichia coli (MurA_EC) identified heterocyclic fragments with significant inhibitory potency. The validated heterocyclic warhead library might be useful for developing targeted covalent inhibitors for other targets of interest with a new design strategy incorporating heterocyclic electrophiles as warheads. In the experiment, the researchers used many compounds, for example, 2-Ethynylpyrimidine (cas: 37972-24-0Computed Properties of C6H4N2).

2-Ethynylpyrimidine (cas: 37972-24-0) belongs to pyrimidine derivatives. The pyrimidine nitrogenous bases are derived from the organic compound pyrimidine through the addition of various functional groups. A Cu-catalyzed and 4-HO-TEMPO-mediated [3 + 3] annulation of commercially available amidines with saturated ketones enables an efficient and facile synthesis of structurally important pyrimidines via a cascade reaction of oxidative dehydrogenation/annulation/oxidative aromatization.Computed Properties of C6H4N2

Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

Discovery and Structure-Based Optimization of Adenain Inhibitors was written by MacSweeney, Aengus;Grosche, Philipp;Ellis, David;Combrink, Keith;Erbel, Paul;Hughes, Nicola;Sirockin, Finton;Melkko, Samu;Bernardi, Anna;Ramage, Paul;Jarousse, Nadine;Altmann, Eva. And the article was included in ACS Medicinal Chemistry Letters in 2014.Category: pyrimidines This article mentions the following:

The cysteine protease adenain is the essential protease of adenovirus and, as such, represents a promising target for the treatment of ocular and other adenoviral infections. Through a concise two-pronged hit discovery approach we identified tetrapeptide nitrile 1 and pyrimidine nitrile 2 as complementary starting points for adenain inhibition. These hits enabled the first high-resolution X-ray cocrystal structures of adenain with inhibitors bound and revealed the binding mode of 1 and 2. The screening hits were optimized by a structure-guided medicinal chem. strategy into low nanomolar drug-like inhibitors of adenain. In the experiment, the researchers used many compounds, for example, 2-Chloropyrimidine-4-carbonitrile (cas: 75833-38-4Category: pyrimidines).

2-Chloropyrimidine-4-carbonitrile (cas: 75833-38-4) belongs to pyrimidine derivatives. The pyrimidine derivatives can easily interact with enzymes, genetic materials, and bio components within the cell. Pyrimidine derivatives also play an important role in drug development, either in concert with other compounds or on their own.Category: pyrimidines

Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

Trace Analysis of Multiclass Antibiotics in Food Products by Liquid Chromatography-Tandem Mass Spectrometry: Method Development was written by Hu, Min;Ben, Yujie;Wong, Ming Hung;Zheng, Chunmiao. And the article was included in Journal of Agricultural and Food Chemistry in 2021.Application of 1220-83-3 This article mentions the following:

It is commonly known that the widespread use of antibiotics has led to their existence in food products as residues and ingestion of these food products may create a selection pressure on bacteria inhabiting the human body. In this study, an optimized method for the anal. of antibiotic residues in different food groups, including cereals, meat, eggs, milk, vegetables, and fruits, was developed using solvent extraction, solid-phase extraction cleanup, and liquid chromatog.-mass spectrometry (LC-MS/MS). The limits of detection (LODs) were achieved as 0.007-1.1, 0.008-0.46, 0.002-0.67, 0.007-0.63, 0.001-0.098, and 0.005-0.26 ng/g in ng/g in cereals, meat, eggs, milk, vegetables, and fruits, resp. The overall average recoveries at three spiking levels of the 81 antibiotics (5, 25, and 50 ng/g dry weight) were 82 ± 26, 77 ± 26, 70 ± 34, 69 ± 31, 73 ± 29, and 62 ± 37% in cereals, meat, eggs, milk, vegetables, and fruits, resp. The method was then applied to the anal. of the targets in the collected wheat flour, mutton, chicken egg, boxed milk, cabbage, and banana samples, with the total concentration of the antibiotics detected being 4.4, 2.3, 36, 5.5, 2.7, and 14 ng/g, resp. This work suggests that the developed method provides a time- and cost-effective method to identify and quantify antibiotic residues in common food products. In the experiment, the researchers used many compounds, for example, 4-Amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide (cas: 1220-83-3Application of 1220-83-3).

4-Amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide (cas: 1220-83-3) belongs to pyrimidine derivatives. Heterocyclic compounds bearing the pyrimidine core are of tremendous interest as they constitute an important class of natural and synthetic compounds exhibiting diverse useful biological activities that hold attractive potential for clinical translation as therapeutic agents in alleviation of a myriad of diseases. We all know its importance to life – pyrimidine and purine bases are included in the structure of DNA and RNA.Application of 1220-83-3

Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia