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

• ChemBase ID: 286921
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: C(OC(=O)c1cnc(C)[nH]c1=O)C
• Canonical SMILES: CCOC(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C8H10N2O3/c1-3-13-8(12)6-4-9-5(2)10-7(6)11/h4H,3H2,1-2H3,(H,9,10,11)
• InChIKey: KTZQDIINDVWLES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 67383-32-8
• MDL Number: MFCD00223606
• PubChem SID: 180672452
• PubChem CID: 293750

CALCULATED PROPERTIES

• Acid pKa: 11.267377
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18580712
• LogD (pH = 7.4): -0.18585774
• Log P: -0.18580551
• Molar Refractivity: 44.9417 cm^3
• Polarizability: 17.282248 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%