6-hydroxy-2-(methylsulfanyl)-1,4-dihydropyrimidin-4-one

• ChemBase ID: 107781
• Molecular Formular: C5H6N2O2S
• Molecular Mass: 158.17834
• Monoisotopic Mass: 158.01499844
• SMILES: CSc1nc(=O)cc(O)[nH]1
• Canonical SMILES: CSc1nc(=O)cc([nH]1)O
• InChI: InChI=1S/C5H6N2O2S/c1-10-5-6-3(8)2-4(9)7-5/h2H,1H3,(H2,6,7,8,9)
• InChIKey: AEXCUJUYEZIWJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2-(methylsulfanyl)-1,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-hydroxy-2-(methylsulfanyl)-1H-pyrimidin-4-one
• Synonyms: 4,6-DIHYDROXY-2-METHYLMERCAPTOPYRIMIDINE

Database IDs

• CAS Number: 1979-98-2
• PubChem SID: 162093710
• PubChem CID: 74795

CALCULATED PROPERTIES

• Acid pKa: 7.6987877
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.65691453
• LogD (pH = 7.4): 0.4799481
• Log P: 0.65981495
• Molar Refractivity: 48.3475 cm^3
• Polarizability: 14.69375 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true