4-(methylsulfanyl)-6-oxo-2-phenyl-1,6-dihydropyrimidine-5-carbonitrile

• ChemBase ID: 79273
• Molecular Formular: C12H9N3OS
• Molecular Mass: 243.28436
• Monoisotopic Mass: 243.04663292
• SMILES: n1c(c2ccccc2)[nH]c(=O)c(c1SC)C#N
• Canonical SMILES: CSc1nc([nH]c(=O)c1C#N)c1ccccc1
• InChI: InChI=1S/C12H9N3OS/c1-17-12-9(7-13)11(16)14-10(15-12)8-5-3-2-4-6-8/h2-6H,1H3,(H,14,15,16)
• InChIKey: OUSBLYHTCSUCNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-6-oxo-2-phenyl-1,6-dihydropyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-(methylsulfanyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile
• Synonyms: 4-(methylthio)-6-oxo-2-phenyl-1,6-dihydropyrimidine-5-carbonitrile

Database IDs

• CAS Number: 15908-64-2
• MDL Number: MFCD00067844
• PubChem SID: 162044036
• PubChem CID: 725109

CALCULATED PROPERTIES

• Acid pKa: 7.248772
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.18666
• LogD (pH = 7.4): 1.8752955
• Log P: 2.1934543
• Molar Refractivity: 77.1303 cm^3
• Polarizability: 25.266369 Å^3
• Polar Surface Area: 65.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%