2-[(3-methylbutyl)amino]-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid

• ChemBase ID: 120092
• Molecular Formular: C10H15N3O3
• Molecular Mass: 225.2444
• Monoisotopic Mass: 225.11134136
• SMILES: c1(c(=O)[nH]c(nc1)NCCC(C)C)C(=O)O
• Canonical SMILES: CC(CCNc1ncc(c(=O)[nH]1)C(=O)O)C
• InChI: InChI=1S/C10H15N3O3/c1-6(2)3-4-11-10-12-5-7(9(15)16)8(14)13-10/h5-6H,3-4H2,1-2H3,(H,15,16)(H2,11,12,13,14)
• InChIKey: ZUVDWOGMSNWVGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methylbutyl)amino]-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-[(3-methylbutyl)amino]-4-oxo-3H-pyrimidine-5-carboxylic acid
• Synonyms: 2-(isopentylamino)-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid

Database IDs

• PubChem SID: 162214445
• PubChem CID: 50875623

CALCULATED PROPERTIES

• Acid pKa: 3.8868372
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1438733
• LogD (pH = 7.4): -2.6279902
• Log P: 0.0756715
• Molar Refractivity: 57.4196 cm^3
• Polarizability: 21.852161 Å^3
• Polar Surface Area: 90.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true