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

• ChemBase ID: 121516
• Molecular Formular: C12H11FN2OS
• Molecular Mass: 250.2919432
• Monoisotopic Mass: 250.0576122
• SMILES: n1c(c(c(nc1S)C)Cc1ccc(F)cc1)O
• Canonical SMILES: Fc1ccc(cc1)Cc1c(C)nc(nc1O)S
• InChI: InChI=1S/C12H11FN2OS/c1-7-10(11(16)15-12(17)14-7)6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H2,14,15,16,17)
• InChIKey: FQTSAGYEEWAYQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215869
• PubChem CID: 705344

CALCULATED PROPERTIES

• Acid pKa: 8.752278
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.47825
• LogD (pH = 7.4): 3.4600863
• Log P: 3.478487
• Molar Refractivity: 67.5176 cm^3
• Polarizability: 25.02024 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true