2-oxo-6-(thiophen-2-yl)-1,2-dihydropyrimidine-4-carboxylic acid

• ChemBase ID: 122957
• Molecular Formular: C9H6N2O3S
• Molecular Mass: 222.22054
• Monoisotopic Mass: 222.00991306
• SMILES: n1c(=O)[nH]c(cc1C(=O)O)c1sccc1
• Canonical SMILES: OC(=O)c1nc(=O)[nH]c(c1)c1cccs1
• InChI: InChI=1S/C9H6N2O3S/c12-8(13)6-4-5(10-9(14)11-6)7-2-1-3-15-7/h1-4H,(H,12,13)(H,10,11,14)
• InChIKey: PCBIJYOLICKSPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-6-(thiophen-2-yl)-1,2-dihydropyrimidine-4-carboxylic acid
• IUPAC Traditional name: 2-oxo-6-(thiophen-2-yl)-1H-pyrimidine-4-carboxylic acid
• Synonyms: 2-oxo-6-(thiophen-2-yl)-1,2-dihydropyrimidine-4-carboxylic acid

Database IDs

• PubChem SID: 162217310
• PubChem CID: 28284412

CALCULATED PROPERTIES

• Acid pKa: 2.6662014
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9746999
• LogD (pH = 7.4): -2.7268753
• Log P: 0.7800487
• Molar Refractivity: 53.9232 cm^3
• Polarizability: 19.888908 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

InterBioScreen - BB_SC-5695

Tautomers