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

• ChemBase ID: 34157
• Molecular Formular: C11H10ClN3OS
• Molecular Mass: 267.7346
• Monoisotopic Mass: 267.02331064
• SMILES: c1(nc(nc(c1)CSc1ccc(cc1)Cl)N)O
• Canonical SMILES: Clc1ccc(cc1)SCc1cc(O)nc(n1)N
• InChI: InChI=1S/C11H10ClN3OS/c12-7-1-3-9(4-2-7)17-6-8-5-10(16)15-11(13)14-8/h1-5H,6H2,(H3,13,14,15,16)
• InChIKey: OGZIPZGNRUPAGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027013
• PubChem SID: 160997464
• PubChem CID: 25219423

CALCULATED PROPERTIES

• Acid pKa: 12.875183
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9173074
• LogD (pH = 7.4): 2.9173586
• Log P: 2.9173605
• Molar Refractivity: 71.4648 cm^3
• Polarizability: 26.652855 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