6-amino-1-methyl-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid

• ChemBase ID: 309619
• Molecular Formular: C6H7N3O3
• Molecular Mass: 169.13808
• Monoisotopic Mass: 169.0487411
• SMILES: n1(c(c(cnc1=O)C(=O)O)N)C
• Canonical SMILES: OC(=O)c1cnc(=O)n(c1N)C
• InChI: InChI=1S/C6H7N3O3/c1-9-4(7)3(5(10)11)2-8-6(9)12/h2H,7H2,1H3,(H,10,11)
• InChIKey: KAPYSFLLPGNWII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-methyl-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid
• IUPAC Traditional name: 6-amino-1-methyl-2-oxopyrimidine-5-carboxylic acid
• Synonyms: 6-amino-1-methyl-2-oxo-1,2-dihydro-5-pyrimidinecarboxylic acid

Database IDs

• MDL Number: MFCD00955808

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.594852
• LogD (pH = 7.4): -4.7784824
• Log P: -1.3366866
• Molar Refractivity: 48.9858 cm^3
• Polarizability: 14.590138 Å^3
• Polar Surface Area: 95.99 Å^2