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

• ChemBase ID: 120140
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)O
• Canonical SMILES: CC(c1ncc(c(=O)[nH]1)C(=O)O)C
• InChI: InChI=1S/C8H10N2O3/c1-4(2)6-9-3-5(8(12)13)7(11)10-6/h3-4H,1-2H3,(H,12,13)(H,9,10,11)
• InChIKey: SREWNDKSRPDGQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-isopropyl-4-oxo-3H-pyrimidine-5-carboxylic acid
• Synonyms: 2-isopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid; 2-isopropyl-6-oxo-1,6-dihydro-5-pyrimidinecarboxylic acid

Database IDs

• CAS Number: 1120258-83-4
• MDL Number: MFCD13188568
• PubChem SID: 162214493
• PubChem CID: 30031661

CALCULATED PROPERTIES

• Acid pKa: 3.9030795
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2811435
• LogD (pH = 7.4): -2.8963926
• Log P: 0.32168126
• Molar Refractivity: 44.6254 cm^3
• Polarizability: 17.045462 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds