5-[(2-chlorophenyl)methyl]-6-methyl-2-sulfanylpyrimidin-4-ol

• ChemBase ID: 121549
• Molecular Formular: C12H11ClN2OS
• Molecular Mass: 266.74654
• Monoisotopic Mass: 266.02806166
• SMILES: n1c(c(c(nc1S)C)Cc1c(Cl)cccc1)O
• Canonical SMILES: Sc1nc(C)c(c(n1)O)Cc1ccccc1Cl
• InChI: InChI=1S/C12H11ClN2OS/c1-7-9(11(16)15-12(17)14-7)6-8-4-2-3-5-10(8)13/h2-5H,6H2,1H3,(H2,14,15,16,17)
• InChIKey: FVUOXLKIQOXLTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-chlorophenyl)methyl]-6-methyl-2-sulfanylpyrimidin-4-ol
• IUPAC Traditional name: 5-[(2-chlorophenyl)methyl]-6-methyl-2-sulfanylpyrimidin-4-ol
• Synonyms: 5-(2-chlorobenzyl)-2-mercapto-6-methylpyrimidin-4-ol

Database IDs

• PubChem SID: 162215902
• PubChem CID: 2772135

CALCULATED PROPERTIES

• Acid pKa: 8.746312
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9395893
• LogD (pH = 7.4): 3.9211698
• Log P: 3.9398298
• Molar Refractivity: 72.106 cm^3
• Polarizability: 27.216244 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true