ethyl 6-amino-2-oxo-1,2-dihydropyrimidine-5-carboxylate

• ChemBase ID: 121300
• Molecular Formular: C7H9N3O3
• Molecular Mass: 183.16466
• Monoisotopic Mass: 183.06439116
• SMILES: c1(c([nH]c(=O)nc1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(=O)[nH]c1N
• InChI: InChI=1S/C7H9N3O3/c1-2-13-6(11)4-3-9-7(12)10-5(4)8/h3H,2H2,1H3,(H3,8,9,10,12)
• InChIKey: GGHDCMZITFQXRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-amino-2-oxo-1,2-dihydropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-amino-2-oxo-3H-pyrimidine-5-carboxylate
• Synonyms: ethyl 6-amino-2-oxo-1,2-dihydropyrimidine-5-carboxylate

Database IDs

• PubChem SID: 162215653
• PubChem CID: 219812

CALCULATED PROPERTIES

• Acid pKa: 9.149302
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.82447064
• LogD (pH = 7.4): -0.83111477
• Log P: -0.82432735
• Molar Refractivity: 53.6068 cm^3
• Polarizability: 16.63002 Å^3
• Polar Surface Area: 93.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true