Category: 626-48-2

On October 28, 2013, Bakavoli, Mehdi; Eshghi, Hossein; Shiri, Ali; Afrough, Toktam; Tajabadi, Javad published an article.Synthetic Route of 626-48-2 The title of the article was Synthesis, characterization and theoretical evaluations of HMDS promoted chemoselective O-alkylation of uracils [Erratum to document cited in CA159:399291]. And the article contained the following:

On page 8470, the third paragraph in the first column contained incorrect text; the corrected text is given. On page 8474, an important citation was omitted from the Exptl. section; the omitted citation is given. The experimental process involved the reaction of 6-Methylpyrimidine-2,4(1H,3H)-dione(cas: 626-48-2).Synthetic Route of 626-48-2

The Article related to erratum hmds chemoselective o alkylation uracil, Heterocyclic Compounds (More Than One Hetero Atom): Other 6-Membered Rings, Two Hetero Atoms and other aspects.Synthetic Route of 626-48-2

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Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

On September 30, 2013, Bakavoli, Mehdi; Eshghi, Hossein; Shiri, Ali; Afrough, Toktam; Tajabadi, Javad published an article.Product Details of 626-48-2 The title of the article was Synthesis, characterization and theoretical evaluations of HMDS promoted chemoselective O-alkylation of uracils. And the article contained the following:

The sodium salts of the conjugated bases of uracils undergo highly chemoselective O4-monoalkylation when treated with various alkyl halides in dry DMF, while the use of Me iodide results in N1+N3-dimethylation. Theor. evaluations of the chemo- and regioselectivity along with x-ray crystallog. data are presented. The experimental process involved the reaction of 6-Methylpyrimidine-2,4(1H,3H)-dione(cas: 626-48-2).Product Details of 626-48-2

The Article related to hmds chemoselective o alkylation uracil, Heterocyclic Compounds (More Than One Hetero Atom): Other 6-Membered Rings, Two Hetero Atoms and other aspects.Product Details of 626-48-2

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Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

Qiu, Ran; Sun, Jiamu; Zhang, Xin; Zhao, Wenbo; Qin, Zhen; Luo, Hai published an article in 2016, the title of the article was Isomer differentiation through supramolecular self-assembly in microdroplets of milliseconds life-time.Product Details of 626-48-2 And the article contains the following content:

Supramol. recognition of thymine (or its analogs) with various central cations can form magic number clusters. Dual nano-ESI via theta tip emitters was used to online synthesize clusters. Even thermodynamically unstable clusters can be detected by MS thanks to the very short life-time ( approx. ms) of the generated microdroplets. By recording characteristic cluster distributions, isomers can be clearly differentiated in a novel bottom-up way. Theor. calculations were performed to explain the MS results. The experimental process involved the reaction of 6-Methylpyrimidine-2,4(1H,3H)-dione(cas: 626-48-2).Product Details of 626-48-2

The Article related to isomer differentiation supramol selfassembly microdroplet millisecond lifetime, Physical Organic Chemistry: Degradation Reactions, Including Mass Spectral Fragmentation and other aspects.Product Details of 626-48-2

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Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

On December 1, 2019, Drozd, Ksenia V.; Manin, Alex N.; Perlovich, German L. published an article.HPLC of Formula: 626-48-2 The title of the article was Comparative analysis of experimental methods for determining thermodynamic parameters of formation of multi-component molecular crystals: Benefits and limitations. And the article contained the following:

In this work, we have studied the processes of dissolution of 4-aminobenzoic acid (PABA) two-component crystals with 6-methyluracil (6-MeUr), pyrazinamide (PyrAm) and emoxypine (EMX) in the pH 7.4 phosphate buffer. The thermodn. functions of cocrystal/salt formation have been estimated from the cocrystal/salt solubility and the corresponding solubility of the pure compounds at various temperatures By analyzing the investigated binary systems, we have compared the accuracy of different exptl. methods in evaluating the thermodn. stability of two PABA cocrystals and one salt: the method of phase solubility diagrams and the cocrystal solubility method. A qual. evaluation of the comparative stability of the cocrystals and salt has been conducted by the competitive reactions method. The lowest value of the Gibbs energy of formation has been found in the PABA cocrystal with 6-MeUr. The fact that the PABA salt with EMX has the highest absolute value of the Gibbs energy of formation is associated with proton transfer. The experimental process involved the reaction of 6-Methylpyrimidine-2,4(1H,3H)-dione(cas: 626-48-2).HPLC of Formula: 626-48-2

The Article related to multi component mol crystal solubility thermodn stability, Phase Equilibriums, Chemical Equilibriums, and Solutions: Phase Equilibriums, Solubility and other aspects.HPLC of Formula: 626-48-2

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Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

On January 10, 2017, Ren, Sijin; Harms, Joseph; Caricato, Marco published an article.Recommanded Product: 626-48-2 The title of the article was An EOM-CCSD-PCM Benchmark for Electronic Excitation Energies of Solvated Molecules. And the article contained the following:

In this work, we benchmark the equation of motion coupled cluster with single and double excitations (EOM-CCSD) method combined with the polarizable continuum model (PCM) for the calculation of electronic excitation energies of solvated mols. EOM-CCSD is one of the most accurate methods for computing one-electron excitation energies, and accounting for the solvent effect on this property is a key challenge. PCM is one of the most widely employed solvation models due to its adaptability to virtually any solute and its efficient implementation with d. functional theory methods (DFT). Our goal in this work is to evaluate the reliability of EOM-CCSD-PCM, especially compared to time-dependent DFT-PCM (TDDFT-PCM). Comparisons between calculated and exptl. excitation energies show that EOM-CCSD-PCM consistently overestimates exptl. results by 0.4-0.5 eV, which is larger than the expected EOM-CCSD error in vacuo. We attribute this decrease in accuracy to the approximated solvation model. Thus, we investigate a particularly important source of error: the lack of H-bonding interactions in PCM. We show that this issue can be addressed by computing an energy shift, ΔHB, from bare-PCM to microsolvation + PCM at DFT level. Our results show that such a shift is independent of the functional used, contrary to the absolute value of the excitation energy. Hence, we suggest an efficient protocol where the EOM-CCSD-PCM transition energy is corrected by ΔHB(DFT), which consistently improves the agreement with the exptl. measurements. The experimental process involved the reaction of 6-Methylpyrimidine-2,4(1H,3H)-dione(cas: 626-48-2).Recommanded Product: 626-48-2

The Article related to benchmark electronic excitation energy solvated mol polarizable continuum model, equation motion coupled cluster single double excitation, Phase Equilibriums, Chemical Equilibriums, and Solutions: Nonelectrolytic Solutions and other aspects.Recommanded Product: 626-48-2

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Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

Zhao, Meili; Wang, Lintong; Song, Mingjun published an article in 2012, the title of the article was The influence of a pharmaceutical intermediate on BZ oscillating reaction.COA of Formula: C5H6N2O2 And the article contains the following content:

Because there are cyclical phenomenons in lives so that the influence of the medicine on oscillating reaction is becoming a hotspot. The author prepares a pharmaceutical intermediate. It is 2,6-dihydroxy-4-methylpyrimidine. In this paper the influence of the pharmaceutical intermediate on BZ oscillation system have been studied at different temperature and different concentration For instance, dropping the concentration of 0.01mol/L pharmaceutical intermediate before and after, apparent activation energy E and E’ of the systems are 68094J/mol and 71786J/mol. Higher temperature and higher concentration, oscillating cycles and amplitude are lower. The experimental process involved the reaction of 6-Methylpyrimidine-2,4(1H,3H)-dione(cas: 626-48-2).COA of Formula: C5H6N2O2

The Article related to temperature dihydroxy methylpyrimidine belousov zhabotinsky oscillating reaction, Catalysis, Reaction Kinetics, and Inorganic Reaction Mechanisms: Reaction Kinetics and other aspects.COA of Formula: C5H6N2O2

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Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

On January 10, 2013, Notario, Rafael; Emel’yanenko, Vladimir N.; Roux, Maria Victoria; Ros, Francisco; Verevkin, Sergey P.; Chickos, James S.; Liebman, Joel F. published an article.Name: 6-Methylpyrimidine-2,4(1H,3H)-dione The title of the article was Thermochemistry of Uracils. Experimental and Computational Enthalpies of Formation of 5,6-Dimethyl-, 1,3,5-Trimethyl-, and 1,3,5,6-Tetramethyluracils. And the article contained the following:

An exptl. and computational study of three methylated uracils, in particular, the 5,6-dimethyl-, 1,3,5-trimethyl-, and 1,3,5,6-tetra-Me derivatives are presented. The values of the standard (p0 = 0.1 MPa) molar enthalpies of formation in the gas phase at T = 298.15 K have been determined The energies of combustion were measured by static bomb combustion calorimetry, and from the results obtained, the standard molar enthalpies of formation in the crystalline state at T = 298.15 K were calculated The enthalpies of sublimation were determined using the transpiration method in a saturated N2 stream. Values of -(376.2 ± 2.6), -(355.9 ± 3.0), and -(381.7 ± 2.8) kJ·mol-1 for the gas-phase enthalpies of formation at T = 298.15 K of 5,6-dimethyluracil, 1,3,5-trimethyluracil, and 1,3,5,6-tetramethyluracil, resp., were obtained from the exptl. thermochem. study. An extended theor. study with the G3 and the G4 quantum-chem. methods has been carried out for all the possible methylated uracils. There is very good agreement between exptl. and calculated enthalpies of formation for the three derivatives studied. A Free-Wilson anal. on G4-calculated enthalpies of formation has been carried out, and the contribution of methylation in the different positions of the uracil ring has been estimated The experimental process involved the reaction of 6-Methylpyrimidine-2,4(1H,3H)-dione(cas: 626-48-2).Name: 6-Methylpyrimidine-2,4(1H,3H)-dione

The Article related to enthalpy combustion sublimation formation methyluracil exptl theory, Thermodynamics, Thermochemistry, and Thermal Properties: Thermochemical Properties and other aspects.Name: 6-Methylpyrimidine-2,4(1H,3H)-dione

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Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

On May 31, 2016, Amaral, Luisa M. P. F.; Szterner, Piotr; Morais, Victor M. F.; Ribeiro da Silva, Maria D. M. C.; Ribeiro da Silva, Manuel A. V. published an article.Name: 6-Methylpyrimidine-2,4(1H,3H)-dione The title of the article was Experimental and computational thermochemical studies of 6-azauracil derivatives. And the article contained the following:

The standard (p° = 0.1 MPa) molar enthalpies of formation, in the crystalline phase, of 6-azauracil, 6-azathymine and 6-aza-2-thiothymine at T = 298.15 K, were derived from the standard molar energies of combustion, in oxygen, measured by combustion calorimetry. The standard molar enthalpies of sublimation, at T = 298.15 K, were measured by high temperature Calvet microcalorimetry. For 6-azauracil, the standard molar enthalpy of sublimation, at T = 298.15 K, was determined from the temperature-vapor pressure dependence, obtained by the Knudsen mass-loss effusion method.From the exptl. studies, the standard molar enthalpies of formation, in the gaseous phase, at T = 298.15 K, of the 6-azauracil, 6-azathymine and 6-aza-2-thiothymine were derived. The gas-phase enthalpies of formation were also estimated by G3 and G4 calculations which were further extended to the computation of the standard molar enthalpy of formation of 6-aza-2-thiouracil. We compare the values obtained computationally with the exptl. data available and find a good agreement between them. The experimental process involved the reaction of 6-Methylpyrimidine-2,4(1H,3H)-dione(cas: 626-48-2).Name: 6-Methylpyrimidine-2,4(1H,3H)-dione

The Article related to azauracil derivative computational thermochemics, Thermodynamics, Thermochemistry, and Thermal Properties: Thermochemical Properties and other aspects.Name: 6-Methylpyrimidine-2,4(1H,3H)-dione

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Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

On January 11, 2018, Ilyina, Margarita G.; Khamitov, Edward M.; Ivanov, Sergey P.; Mustafin, Akhat G.; Khursan, Sergey L. published an article.Recommanded Product: 6-Methylpyrimidine-2,4(1H,3H)-dione The title of the article was Theoretical Models for Quantitative Description of the Acid-Base Equilibria of the 5,6-Substituted Uracils. And the article contained the following:

The acidities of 18 5,6-substituted uracils have been numerically estimated as pKa values in terms of three theor. models. The first scheme includes the calculation of the gas-phase acidity of uracil with the G3MP2B3 method and taking into account the solvent effect using the polarizable continuum approximation PCM(SMD)-TPSS/aug-cc-pVTZ. The second model is one-step and implies calculating of the free Gibbs energies of the hydrate complex of uracil (and its anion) with 5 water mols. by the TPSS/aug-cc-pVTZ method. This model accounts the solvent effect corresponding to both specific and nonspecific solvation. The third scheme required high time and computational resources and includes the strong features of the two previous schemes. Here, the theor. estimation of pKa is performed by the CBS-QB3 composite method. As in the second approach, both specific (as pentahydrate) and nonspecific solvent effects are accounted. We have analyzed the advantages and model restrictions of the considered schemes for the pKa calculations All models have the systematic errors, which have been corrected with the linear empirical regression relations. Herewith, the absolute mean deviations of the pKa values of uracils dissociating via the N1-H bonds diminish to 0.25, 0.28 and 0.23 pKa units (resp., for I, II, and III models) that corresponds to ∼0.3 kcal/mol on the energy scale. The applicability of our computational schemes to uracils dissociating via N3-H, O-H (orotic acids) and C-H bonds is discussed. The experimental process involved the reaction of 6-Methylpyrimidine-2,4(1H,3H)-dione(cas: 626-48-2).Recommanded Product: 6-Methylpyrimidine-2,4(1H,3H)-dione

The Article related to acid base equilibrium acidity uracil derivative water solution, Phase Equilibriums, Chemical Equilibriums, and Solutions: Acid-Base Equilibriums, Complex Formation and other aspects.Recommanded Product: 6-Methylpyrimidine-2,4(1H,3H)-dione

Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

On September 1, 2019, Zueva, Irina; Dias, Jose; Lushchekina, Sofya; Semenov, Vyacheslav; Mukhamedyarov, Marat; Pashirova, Tatiana; Babaev, Vasiliy; Nachon, Florian; Petrova, Natalia; Nurullin, Leniz; Zakharova, Lucia; Ilyin, Victor; Masson, Patrick; Petrov, Konstantin published an article.Quality Control of 6-Methylpyrimidine-2,4(1H,3H)-dione The title of the article was New evidence for dual binding site inhibitors of acetylcholinesterase as improved drugs for treatment of Alzheimer’s disease. And the article contained the following:

Profound synaptic dysfunction contributes to early loss of short-term memory in Alzheimer’s disease. This study was set up to analyze possible neuroprotective effects of two dual binding site inhibitors of acetylcholinesterase (AChE), a new 6-methyluracil derivative, C-35, and the clin. used inhibitor donepezil. Crystal structure of the complex between human AChE and C-35 revealed tight contacts of ligand along the enzyme active site gorge. Mol. dynamics simulations indicated that the external flexible part of the ligand establishes multiple transient interactions with the enzyme peripheral anionic site. Thus, C-35 is a dual binding site inhibitor of AChE. In transgenic mice, expressing a chimeric mouse/human amyloid precursor protein and a human presenilin-1 mutant, C-35 (5 mg/kg, i.p) and donepezil (0.75 mg/kg, i.p) partially reversed synapse loss, decreased the number of amyloid plaques, and restored learning and memory. To sep. temporal symptomatic therapeutic effects, associated with the increased lifetime of acetylcholine in the brain, from possible disease-modifying effect, an exptl. protocol based on drug withdrawal from therapy was performed. When administration of C-35 and donepezil was terminated three weeks after the trial started, animals that were receiving C-35 showed a much better ability to learn than those who received vehicle or donepezil. Our results provide addnl. evidence that dual binding site inhibitors of AChE have Alzheimer’s disease-modifying action. The experimental process involved the reaction of 6-Methylpyrimidine-2,4(1H,3H)-dione(cas: 626-48-2).Quality Control of 6-Methylpyrimidine-2,4(1H,3H)-dione

The Article related to alzheimers disease acetylcholinesterase c35 donepezil, alzheimer’s disease, inhibitors of cholinesterase, methyluracil derivatives, β-amyloid, Pharmacology: Effects Of Nervous System- and Behavior-Affecting Drugs and Neuromuscular Agents and other aspects.Quality Control of 6-Methylpyrimidine-2,4(1H,3H)-dione

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Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia