Day: November 30, 2022

Szczepaniak, K. published the artcileMatrix isolation and DFT quantum mechanical studies of vibrational spectra of uracil and its methylated derivatives, Application In Synthesis of 608-34-4, the publication is Polish Journal of Chemistry (1998), 72(2), 402-420, database is CAplus.

The IR spectra of uracil and its derivatives in the carbonyl region are strikingly complex, and extremely sensitive to substitution, particularly at ring nitrogens. The IR spectra of uracil, 1,3-di-deuterouracil, 1-methyluracil, 3-methyluracil and 1,3-dimethyluracil were studied exptl. by low temperature (12 K) matrix isolation IR spectroscopic techniques, and theor. by DFT/B3LYP/6-31G(d,p) quantum mech. methods. Particular attention is focused on the carbonyl region and on the mech. coupling of the C2= and C4=O stretching vibrations with each other, with the N1H and N3H bending motions, and with other motions. This coupling plays a crucial role in determining the frequencies and intensities of the normal modes that determine the spectral patterns in the IR spectrum in the carbonyl region. The extreme sensitivity of the frequencies, intensities and spectral pattern in the carbonyl region to isotopic substitution and methylation (and to the intermol. interactions, particularly H bonding) is attributed, to a large extent, to changes in this coupling. The DFT calculations appear to give quite accurate values for the force constants and allow separation of simple mass effects and chem. substituent effects on the coupling. Fermi resonance in the carbonyl region is an important factor contributing to the observed complexity of this spectral region. Examination of this effect making use of the visualization of normal modes of vibration provides rules for when it may be expected to be important.

Polish Journal of Chemistry published new progress about 608-34-4. 608-34-4 belongs to pyrimidines, auxiliary class Pyrimidine,Amide, name is 3-Methylpyrimidine-2,4(1H,3H)-dione, and the molecular formula is C13H18N2, Application In Synthesis of 608-34-4.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/Pyrimidine,
Pyrimidine – Wikipedia

Sparatore, Anna published the artcilePharmacological profile of a novel H₂S-releasing aspirin, Recommanded Product: N,N-Dimethylpyrimidin-4-amine, the publication is Free Radical Biology & Medicine (2009), 46(5), 586-592, database is CAplus and MEDLINE.

The pharmacol. profile of a new, safe, and effective hydrogen sulfide (H₂S)-releasing derivative of aspirin (ACS14) is described. We report the synthesis of ACS14, and of its deacetylated metabolite (ACS21), the preliminary pharmacokinetics, and its in vivo metabolism, with the H₂S blood plasma levels after i.v. administration in the rat. ACS14 maintains the thromboxane-suppressing activity of the parent compound, but seems to spare the gastric mucosa, by affecting redox imbalance through increased H₂S/glutathione formation, heme oxygenase-1 promoter activity, and isoprostane suppression.

Free Radical Biology & Medicine published new progress about 31401-45-3. 31401-45-3 belongs to pyrimidines, auxiliary class Pyrimidine,Amine, name is N,N-Dimethylpyrimidin-4-amine, and the molecular formula is Al2H32O28S3, Recommanded Product: N,N-Dimethylpyrimidin-4-amine.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/Pyrimidine,
Pyrimidine – Wikipedia

Herbich, Jerzy published the artcile“Twisted” intramolecular charge-transfer states in supercooled molecules: structural effects and clustering with polar molecules, Formula: C6H9N3, the publication is Journal of Physical Chemistry (1991), 95(9), 3491-7, database is CAplus.

A study of laser-induced fluorescence and excitation spectra of jet-cooled 4-(dimethylamino)benzonitriles and 4-(dialkylamino)pyrimidines and their complexes with small polar mols. (methanol and acetonitrile). Various ground-state forms (monomers, dimers, and larger clusters) have been observed The bare mols. [except Me₂NC₆H₂Me₂(CN)-2,6,4] do not exhibit any distinct long-wave fluorescence that can be assigned to a twisted intramol. charge-transfer (TICT) state. Microsolvation of pretwisted compounds by small polar mols. gives rise to a long-wave fluorescence, which is interpreted as emission from a TICT state.

Journal of Physical Chemistry published new progress about 31401-45-3. 31401-45-3 belongs to pyrimidines, auxiliary class Pyrimidine,Amine, name is N,N-Dimethylpyrimidin-4-amine, and the molecular formula is C6H9N3, Formula: C6H9N3.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/Pyrimidine,
Pyrimidine – Wikipedia

Herbich, Jerzy published the artcileIntramolecular electron transfer in 4-(dialkylamino)pyrimidines. Study in solutions and supersonic jet, Name: N,N-Dimethylpyrimidin-4-amine, the publication is Proceedings – Indian Academy of Sciences, Chemical Sciences (1992), 104(2), 117-31, database is CAplus.

The dual fluorescence (a and b) of 4-(dialkylamino)pyrimidines (4-DAAP) in solutions is explained in terms of the twisted intramol. charge transfer (TICT) state model. 4-DAAP form complexes with protic solvents: efficient radiationless depopulation is switched on by H-bonding (HB). The photoinduced electron transfer is modified by HB or by coordination to the metal ion. In nitriles, 2 emitting states of 4-(N,N-dimethylamino)pyrimidine (I) and 4-(N,N-diethylamino)pyrimidine (II) reach equilibrium In protic solvents, the fluorescences a and b are not kinetically coupled: the different ground state complexes are responsible for each band. Jet-cooled 4-DAAP show only primary excited fluorescence b. Microsolvation of pretwisted o-methylated compounds, by small polar mols., contrary to more planar I and II, gives rise to the long-wave (probably TICT) fluorescence.

Proceedings – Indian Academy of Sciences, Chemical Sciences published new progress about 31401-45-3. 31401-45-3 belongs to pyrimidines, auxiliary class Pyrimidine,Amine, name is N,N-Dimethylpyrimidin-4-amine, and the molecular formula is C6H9N3, Name: N,N-Dimethylpyrimidin-4-amine.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/Pyrimidine,
Pyrimidine – Wikipedia

Hill, Zachary B. published the artcileTargeting Diverse Signaling Interaction Sites Allows the Rapid Generation of Bivalent Kinase Inhibitors, Application In Synthesis of 56-05-3, the publication is ACS Chemical Biology (2012), 7(3), 487-495, database is CAplus and MEDLINE.

The identification of potent and selective modulators of protein kinase function remains a challenge, and new strategies are needed for generating these useful ligands. Here, we describe the generation of bivalent inhibitors of three unrelated protein kinases: the CAMK family kinase Pim1, the mitogen-activated protein kinase (MAPK) p38α, and the receptor tyrosine kinase (RTK) epidermal growth factor receptor (EGFR). These bivalent inhibitors consist of an ATP-competitive inhibitor that is covalently tethered to an engineered form of the self-labeling protein O⁶-alkylguanine-DNA alkyltransferase (SNAP-tag). In each example, SNAP-tag is fused to a peptide ligand that binds to a signaling interaction site of the kinase being targeted. These interactions increase the overall selectivity and potency of the bivalent inhibitors that were generated. The ability to exploit disparate binding sites in diverse kinases points to the generality of the method described. Finally, we demonstrate that ATP-competitive inhibitors that are conjugated to the bio-orthogonal tag O⁴-benzyl-2-chloro-6-aminopyrimidine (CLP) are cell-permeable. The selective labeling of SNAP-tag with CLP conjugates allows the rapid assembly of bivalent inhibitors in living cells.

ACS Chemical Biology published new progress about 56-05-3. 56-05-3 belongs to pyrimidines, auxiliary class Pyrimidine,Chloride,Amine,API, name is 2-Amino-4,6-dichloropyrimidine, and the molecular formula is C4H3Cl2N3, Application In Synthesis of 56-05-3.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/Pyrimidine,
Pyrimidine – Wikipedia

Li, Wei published the artcileSynthesis and biological activity evaluation of imidazole heterocyclic sulfonylurea compounds, Related Products of pyrimidines, the publication is Heterocycles (2021), 102(7), 1374-1384, database is CAplus.

Sulfonylurea herbicides are the most widely used herbicides in the world. They have the advantages of high efficiency, good selectivity, and no toxicity to human and animals. In this study, sulfonylureas containing imidazole heterocycles were synthesized on the basis of computer simulation of mol. docking, and the biol. activity was evaluated. It shows that the compound has a good inhibitory effect on the ALS and a certain inhibitory effect on the phytopathogenic fungi of Curvularia lunata and Curvularia mebaldsii. Its inhibitory rate at concentration of 50 mg/L is similar to that of the carbendazim. This research provides the basis for further optimization of the structure of imidazolium heterocyclic sulfonylurea and the synthesis of its derivatives

Heterocycles published new progress about 56-05-3. 56-05-3 belongs to pyrimidines, auxiliary class Pyrimidine,Chloride,Amine,API, name is 2-Amino-4,6-dichloropyrimidine, and the molecular formula is C4H3Cl2N3, Related Products of pyrimidines.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/Pyrimidine,
Pyrimidine – Wikipedia

Shih, Phoebe published the artcileHydrophobicities of the nucleic acid bases: distribution coefficients from water to cyclohexane, Recommanded Product: 3-Methylpyrimidine-2,4(1H,3H)-dione, the publication is Journal of Molecular Biology (1998), 280(3), 421-430, database is CAplus and MEDLINE.

To establish an exptl. scale of hydrophobicities for the nucleic acid bases, comparable with a scale developed earlier for amino acid side-chains, these bases and their parent compounds (purine and pyrimidin-2-one) were converted to n-butylated and tetrahydrofurylated derivatives that are appreciably soluble in cyclohexane, a truly non-polar solvent that dissolves negligible water at saturation Distribution measurements between neutral aqueous solution and cyclohexane, at varying solute concentrations, showed no evidence of self-association of the solute in either solvent, and the possibility of specific entrainment of water by solutes entering cyclohexane was ruled out by the results of experiments with tritiated water. In both the Bu and tetrahydrofuryl series, the bases span a range of �.3 kcal mol^-1 in their free energies of transfer from water to cyclohexane, and are arranged in the following rank, in order of decreasing hydrophobicity: purine > thymine > adenine > uracil > pyrimidin-2-one > hypoxanthine �cytosine �guanine. In both series of pyrimidin-2-ones, hydrophobicity decreases with introduction of an amino substituent, but addition of an exocyclic keto group results in a modest enhancement of hydrophobicity; and free energies of transfer are relatively insensitive to the position of N-alkyl substitution. In both series of purines, hydrophobicity decreases with the introduction of exocyclic amino and keto groups, the keto group having the greater effect; and free energies of transfer vary substantially depending on the position of N-alkyl substitution. Several addnl. compounds were examined to test recent predictions based on SM5.4/A, a quantum mech. self-consistent-field solvation model; and that model was found to yield values in reasonable agreement with the exptl. results. (c) 1998 Academic Press.

Journal of Molecular Biology published new progress about 608-34-4. 608-34-4 belongs to pyrimidines, auxiliary class Pyrimidine,Amide, name is 3-Methylpyrimidine-2,4(1H,3H)-dione, and the molecular formula is C27H39ClN2, Recommanded Product: 3-Methylpyrimidine-2,4(1H,3H)-dione.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/Pyrimidine,
Pyrimidine – Wikipedia

Loksha, Yasser M. published the artcileSynthesis and Anti-HIV-1 Evaluation of Some Novel MC-1220 Analogs as Non-Nucleoside Reverse Transcriptase Inhibitors, Product Details of C6H9N3O2, the publication is Archiv der Pharmazie (Weinheim, Germany) (2016), 349(5), 363-372, database is CAplus and MEDLINE.

Some novel MC-1220 analogs were synthesized by a condensation of 4,6-dichloro-N-methylpyrimidin-2-amine derivatives and/or 4-chloro-6-methoxy-N,N,5-trimethylpyrimidin-2-amine with the sodium salt of 2,6-difluorophenylacetonitrile followed by treatment with aqueous sodium hydroxide in methanol, alkylation, reduction, halogenation, and/or acidic hydrolysis. All synthesized compounds were evaluated for their activity against HIV-1. The most active compound in this study showed activity against HIV-1 comparable to that of MC-1220. The only difference in structure between compound 7 and MC-1220 is a fluoro atom instead of a CH₃ group.

Archiv der Pharmazie (Weinheim, Germany) published new progress about 5738-14-7. 5738-14-7 belongs to pyrimidines, auxiliary class Pyrimidine,Amine,Alcohol,Pyrimidine, name is 2-(Dimethylamino)pyrimidine-4,6-diol, and the molecular formula is C6H9N3O2, Product Details of C6H9N3O2.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/Pyrimidine,
Pyrimidine – Wikipedia

Burger, Matthew T. published the artcileIdentification of NVP-BKM120 as a Potent, Selective, Orally Bioavailable Class I PI3 Kinase Inhibitor for Treating Cancer, Application In Synthesis of 944401-58-5, the publication is ACS Medicinal Chemistry Letters (2011), 2(10), 774-779, database is CAplus and MEDLINE.

Phosphoinositide-3-kinases (PI3Ks) are important oncol. targets due to the deregulation of this signaling pathway in a wide variety of human cancers. Herein we describe the structure guided optimization of a series of 2-morpholino, 4-substituted, 6-heterocyclic pyrimidines where the pharmacokinetic properties were improved by modulating the electronics of the 6-position heterocycle, and the overall druglike properties were fine-tuned further by modification of the 4-position substituent. The resulting 2,4-bismorpholino 6-heterocyclic pyrimidines are potent class I PI3K inhibitors showing mechanism modulation in PI3K dependent cell lines and in vivo efficacy in tumor xenograft models with PI3K pathway deregulation (A2780 ovarian and U87MG glioma). These efforts culminated in the discovery of 15 (NVP-BKM120), currently in Phase II clin. trials for the treatment of cancer.

ACS Medicinal Chemistry Letters published new progress about 944401-58-5. 944401-58-5 belongs to pyrimidines, auxiliary class Trifluoromethyl,Pyrimidine,Fluoride,Boronic acid and ester,Amine,Boronate Esters,Boronic acid and ester,, name is 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine, and the molecular formula is C11H15BF3N3O2, Application In Synthesis of 944401-58-5.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/Pyrimidine,
Pyrimidine – Wikipedia

Burger, Matthew T. published the artcileIdentification of NVP-BKM120 as a Potent, Selective, Orally Bioavailable Class I PI3 Kinase Inhibitor for Treating Cancer, SDS of cas: 56-05-3, the publication is ACS Medicinal Chemistry Letters (2011), 2(10), 774-779, database is CAplus and MEDLINE.

Phosphoinositide-3-kinases (PI3Ks) are important oncol. targets due to the deregulation of this signaling pathway in a wide variety of human cancers. Herein we describe the structure guided optimization of a series of 2-morpholino, 4-substituted, 6-heterocyclic pyrimidines where the pharmacokinetic properties were improved by modulating the electronics of the 6-position heterocycle, and the overall druglike properties were fine-tuned further by modification of the 4-position substituent. The resulting 2,4-bismorpholino 6-heterocyclic pyrimidines are potent class I PI3K inhibitors showing mechanism modulation in PI3K dependent cell lines and in vivo efficacy in tumor xenograft models with PI3K pathway deregulation (A2780 ovarian and U87MG glioma). These efforts culminated in the discovery of 15 (NVP-BKM120), currently in Phase II clin. trials for the treatment of cancer.

ACS Medicinal Chemistry Letters published new progress about 56-05-3. 56-05-3 belongs to pyrimidines, auxiliary class Pyrimidine,Chloride,Amine,API, name is 2-Amino-4,6-dichloropyrimidine, and the molecular formula is C4H3Cl2N3, SDS of cas: 56-05-3.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/Pyrimidine,
Pyrimidine – Wikipedia