ethyl 2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase ID: 29707
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: C1(=O)NCC(=CN1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=CNC(=O)NC1
• InChI: InChI=1S/C7H10N2O3/c1-2-12-6(10)5-3-8-7(11)9-4-5/h3H,2,4H2,1H3,(H2,8,9,11)
• InChIKey: DYEUWQNJWMPQAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• Synonyms: Ethyl 2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD10688281
• PubChem SID: 160993014
• PubChem CID: 10844865

CALCULATED PROPERTIES

• Acid pKa: 12.813821
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.6162772
• LogD (pH = 7.4): -0.6162787
• Log P: -0.6162772
• Molar Refractivity: 41.332 cm^3
• Polarizability: 15.869281 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false