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

• ChemBase ID: 114426
• Molecular Formular: C6H6N2O3S
• Molecular Mass: 186.18844
• Monoisotopic Mass: 186.00991306
• SMILES: c1(=S)c(c([nH]c(=O)[nH]1)C)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)[nH]c(=O)[nH]c1=S
• InChI: InChI=1S/C6H6N2O3S/c1-2-3(5(9)10)4(12)8-6(11)7-2/h1H3,(H,9,10)(H2,7,8,11,12)
• InChIKey: GESVWGIGCZOZDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652770
• PubChem SID: 162099421
• PubChem CID: 13555481

CALCULATED PROPERTIES

• Acid pKa: 3.491352
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.177742
• LogD (pH = 7.4): -3.6686516
• Log P: -0.17610562
• Molar Refractivity: 45.8536 cm^3
• Polarizability: 17.201302 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.083

Product Information

• Purity: 95+%