methyl 6-methyl-2-oxo-4-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase ID: 250054
• Molecular Formular: C7H8N2O3S
• Molecular Mass: 200.21502
• Monoisotopic Mass: 200.02556313
• SMILES: c1(=S)c(c([nH]c(=O)[nH]1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)[nH]c(=O)[nH]c1=S
• InChI: InChI=1S/C7H8N2O3S/c1-3-4(6(10)12-2)5(13)9-7(11)8-3/h1-2H3,(H2,8,9,11,13)
• InChIKey: TURYTFWPSZFUCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-methyl-2-oxo-4-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 4-methyl-2-oxo-6-sulfanylidene-1,3-dihydropyrimidine-5-carboxylate
• Synonyms: methyl 6-methyl-2-oxo-4-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD07339108
• PubChem SID: 164305964
• PubChem CID: 4962903

CALCULATED PROPERTIES

• Acid pKa: 7.662937
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.20018166
• LogD (pH = 7.4): 0.016633617
• Log P: 0.20312177
• Molar Refractivity: 50.6227 cm^3
• Polarizability: 19.264452 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 0.182

Product Information

• Purity: 95%