[4-(methylamino)-2-(methylsulfanyl)pyrimidin-5-yl]methanol

• ChemBase ID: 173276
• Molecular Formular: C7H11N3OS
• Molecular Mass: 185.24674
• Monoisotopic Mass: 185.06228299
• SMILES: c1(cnc(nc1NC)SC)CO
• Canonical SMILES: CNc1nc(SC)ncc1CO
• InChI: InChI=1S/C7H11N3OS/c1-8-6-5(4-11)3-9-7(10-6)12-2/h3,11H,4H2,1-2H3,(H,8,9,10)
• InChIKey: NXNGLEYSIAXGCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(methylamino)-2-(methylsulfanyl)pyrimidin-5-yl]methanol
• IUPAC Traditional name: [4-(methylamino)-2-(methylsulfanyl)pyrimidin-5-yl]methanol
• Synonyms: (4-(Methylamino)-2-(methylthio)pyrimidin-5-yl)methanol; 4-(Methylamino)-2-(methylthio)-5-pyrimidinemethanol; (4-(Methylamino)-2-(methylthio)pyrimidin-5-yl)methanol; (4-Methylamino-2-methanethiopyrimidin-5-yl)methanol; (4-Methylamino-2-methylsulfanylpyrimidin-5-yl)methanol; 4-(Methylamino)-2-(methylthio)pyrimidine-5-methanol

Database IDs

• CAS Number: 17759-30-7
• PubChem SID: 164229186
• PubChem CID: 10679092

CALCULATED PROPERTIES

• Acid pKa: 14.33874
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.44518587
• LogD (pH = 7.4): 0.6531338
• Log P: 0.6566245
• Molar Refractivity: 52.7504 cm^3
• Polarizability: 18.909863 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Methanol
• Apperance: White Solid

Product Information

• Purity: 95+%; 98%

DETAILS

Toronto Research Chemicals - M286900

An intermediate in the preparation of antitumor agents and tyrosine kinase inhibitors

REFERENCES

• Majesky, M., et al.: J. Cell. Biol., 111, 2149 (1990)
• Claesson-Welsh, L., et al.: J. Biol. Chem., 269, 32023 (1990)
• Showalter, H., et al.: Pharmacol. Ther., 76, 55 (1990)
• Klutchko, S., et al.: J. Med. Chem., 41, 3276 (1990)