6-(4-methoxyphenyl)-2-sulfanylpyrimidin-4-ol

• ChemBase ID: 92857
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: n1c(nc(cc1c1ccc(cc1)OC)O)S
• Canonical SMILES: COc1ccc(cc1)c1cc(O)nc(n1)S
• InChI: InChI=1S/C11H10N2O2S/c1-15-8-4-2-7(3-5-8)9-6-10(14)13-11(16)12-9/h2-6H,1H3,(H2,12,13,14,16)
• InChIKey: AATNPSPOECSJBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methoxyphenyl)-2-sulfanylpyrimidin-4-ol
• IUPAC Traditional name: 6-(4-methoxyphenyl)-2-sulfanylpyrimidin-4-ol
• Synonyms: 4-Hydroxy-2-mercapto-6-(4-methoxyphenyl)pyrimidine; 4-Hydroxy-6-(4-methoxyphenyl)pyrimidine-2-thiol

Database IDs

• MDL Number: MFCD00665779
• PubChem SID: 162079555
• PubChem CID: 883504

CALCULATED PROPERTIES

• Acid pKa: 9.278224
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9879549
• LogD (pH = 7.4): 2.9825296
• Log P: 2.9880252
• Molar Refractivity: 64.1999 cm^3
• Polarizability: 25.683516 Å^3
• Polar Surface Area: 55.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant