4-methyl-6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carboxylic acid

• ChemBase ID: 254314
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: c1(c(=O)[nH]c(nc1C)C(C)C)C(=O)O
• Canonical SMILES: CC(c1nc(C)c(c(=O)[nH]1)C(=O)O)C
• InChI: InChI=1S/C9H12N2O3/c1-4(2)7-10-5(3)6(9(13)14)8(12)11-7/h4H,1-3H3,(H,13,14)(H,10,11,12)
• InChIKey: RJZSTYHUMGUVDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-isopropyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid
• Synonyms: 2-isopropyl-4-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD09802133
• PubChem SID: 164310224
• PubChem CID: 25497786

CALCULATED PROPERTIES

• Acid pKa: 3.992058
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.99336547
• LogD (pH = 7.4): -2.6398916
• Log P: 0.52375394
• Molar Refractivity: 50.4445 cm^3
• Polarizability: 18.866688 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.74

Product Information

• Purity: 95%