6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxylic acid hydrochloride

• ChemBase ID: 120287
• Molecular Formular: C9H13ClN2O3
• Molecular Mass: 232.66412
• Monoisotopic Mass: 232.06146997
• SMILES: n1c(=O)[nH]c(cc1C(=O)O)CC(C)C.Cl
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)O)C.Cl
• InChI: InChI=1S/C9H12N2O3.ClH/c1-5(2)3-6-4-7(8(12)13)11-9(14)10-6;/h4-5H,3H2,1-2H3,(H,12,13)(H,10,11,14);1H
• InChIKey: BYEKQFVYFZAQDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxylic acid hydrochloride
• Synonyms: 6-isobutyl-2-oxo-1,2-dihydropyrimidine-4-carboxylic acid hydrochloride

Database IDs

• PubChem SID: 162214640
• PubChem CID: 71308010

CALCULATED PROPERTIES

• Acid pKa: 3.2386088
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.215509
• LogD (pH = 7.4): -2.4135683
• Log P: 1.0254457
• Molar Refractivity: 50.8429 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

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds