2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid

• ChemBase ID: 309029
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)O
• Canonical SMILES: Cc1nc(CC)[nH]c(=O)c1CC(=O)O
• InChI: InChI=1S/C9H12N2O3/c1-3-7-10-5(2)6(4-8(12)13)9(14)11-7/h3-4H2,1-2H3,(H,12,13)(H,10,11,14)
• InChIKey: IMXOQVFJYPJQED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid
• IUPAC Traditional name: (2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid
• Synonyms: (2-ethyl-4-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetic acid

Database IDs

• CAS Number: 1211364-12-3
• MDL Number: MFCD13188615

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3564794
• LogD (pH = 7.4): -3.0900166
• Log P: -0.08659801
• Molar Refractivity: 50.4192 cm^3
• Polarizability: 18.866688 Å^3
• Polar Surface Area: 78.76 Å^2