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

• ChemBase ID: 79268
• Molecular Formular: C13H12N2O3S
• Molecular Mass: 276.31098
• Monoisotopic Mass: 276.05686325
• SMILES: n1c(c2ccccc2)[nH]c(=O)c(c1SC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(SC)nc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C13H12N2O3S/c1-18-13(17)9-11(16)14-10(15-12(9)19-2)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15,16)
• InChIKey: DUFVWIHMRDQMJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 87693-90-1
• MDL Number: MFCD00067842
• PubChem SID: 162044031
• PubChem CID: 2774916

CALCULATED PROPERTIES

• Acid pKa: 10.96761
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3480647
• LogD (pH = 7.4): 2.347962
• Log P: 2.348066
• Molar Refractivity: 82.9201 cm^3
• Polarizability: 28.050114 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 283-285°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%