2-amino-6-{[(4-methylphenyl)sulfanyl]methyl}pyrimidin-4-ol

• ChemBase ID: 34156
• Molecular Formular: C12H13N3OS
• Molecular Mass: 247.31612
• Monoisotopic Mass: 247.07793305
• SMILES: c1(nc(nc(c1)CSc1ccc(cc1)C)N)O
• Canonical SMILES: Cc1ccc(cc1)SCc1cc(O)nc(n1)N
• InChI: InChI=1S/C12H13N3OS/c1-8-2-4-10(5-3-8)17-7-9-6-11(16)15-12(13)14-9/h2-6H,7H2,1H3,(H3,13,14,15,16)
• InChIKey: ITRVQJAEGVOEDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-{[(4-methylphenyl)sulfanyl]methyl}pyrimidin-4-ol
• IUPAC Traditional name: 2-amino-6-{[(4-methylphenyl)sulfanyl]methyl}pyrimidin-4-ol
• Synonyms: 2-Amino-6-{[(4-methylphenyl)thio]methyl}-pyrimidin-4-ol

Database IDs

• MDL Number: MFCD12027012
• PubChem SID: 160997463
• PubChem CID: 25219422

CALCULATED PROPERTIES

• Acid pKa: 12.875183
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.826684
• LogD (pH = 7.4): 2.8267353
• Log P: 2.8267374
• Molar Refractivity: 71.7012 cm^3
• Polarizability: 26.525469 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false