4-amino-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid

• ChemBase ID: 119140
• Molecular Formular: C5H5N3O3
• Molecular Mass: 155.1115
• Monoisotopic Mass: 155.03309104
• SMILES: n1c(c(c[nH]c1=O)C(=O)O)N
• Canonical SMILES: OC(=O)c1c[nH]c(=O)nc1N
• InChI: InChI=1S/C5H5N3O3/c6-3-2(4(9)10)1-7-5(11)8-3/h1H,(H,9,10)(H3,6,7,8,11)
• InChIKey: BLQMCTXZEMGOJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-amino-2-oxo-1H-pyrimidine-5-carboxylic acid
• Synonyms: 4-amino-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid

Database IDs

• PubChem SID: 162107332
• PubChem CID: 77213

CALCULATED PROPERTIES

• Acid pKa: 3.0744386
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.04462
• LogD (pH = 7.4): -5.116581
• Log P: -1.650323
• Molar Refractivity: 34.0228 cm^3
• Polarizability: 12.790401 Å^3
• Polar Surface Area: 104.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds