2-[6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidin-5-yl]acetic acid

• ChemBase ID: 120071
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: [nH]1c(=O)c(cnc1C(C)C)CC(=O)O
• Canonical SMILES: CC(c1ncc(c(=O)[nH]1)CC(=O)O)C
• InChI: InChI=1S/C9H12N2O3/c1-5(2)8-10-4-6(3-7(12)13)9(14)11-8/h4-5H,3H2,1-2H3,(H,12,13)(H,10,11,14)
• InChIKey: WBDAVCGHXILSNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidin-5-yl]acetic acid
• IUPAC Traditional name: (2-isopropyl-4-oxo-3H-pyrimidin-5-yl)acetic acid
• Synonyms: 2-(2-isopropyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid

Database IDs

• PubChem SID: 162214424
• PubChem CID: 49651897

CALCULATED PROPERTIES

• Acid pKa: 4.252201
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0153632
• LogD (pH = 7.4): -2.7431715
• Log P: 0.25431556
• Molar Refractivity: 49.1746 cm^3
• Polarizability: 18.866688 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds