ethyl 6-formyl-2-methylpyrimidine-4-carboxylate

• ChemBase ID: 803693
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: c1c(nc(nc1C=O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(C=O)nc(n1)C
• InChI: InChI=1S/C9H10N2O3/c1-3-14-9(13)8-4-7(5-12)10-6(2)11-8/h4-5H,3H2,1-2H3
• InChIKey: ADFPOVYHHCSKEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-formyl-2-methylpyrimidine-4-carboxylate
• IUPAC Traditional name: ethyl 6-formyl-2-methylpyrimidine-4-carboxylate
• Synonyms: ETHYL 6-FORMYL-2-METHYLPYRIMIDINE-4-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4292947
• LogD (pH = 7.4): 1.4292957
• Log P: 1.4292957
• Molar Refractivity: 49.9474 cm^3
• Polarizability: 18.556427 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%