ethyl 6-(aminomethyl)-2-methoxypyrimidine-4-carboxylate

• ChemBase ID: 803702
• Molecular Formular: C9H13N3O3
• Molecular Mass: 211.21782
• Monoisotopic Mass: 211.09569129
• SMILES: c1c(nc(nc1CN)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(CN)nc(n1)OC
• InChI: InChI=1S/C9H13N3O3/c1-3-15-8(13)7-4-6(5-10)11-9(12-7)14-2/h4H,3,5,10H2,1-2H3
• InChIKey: NBZITIFLQAFEKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(aminomethyl)-2-methoxypyrimidine-4-carboxylate
• IUPAC Traditional name: ethyl 6-(aminomethyl)-2-methoxypyrimidine-4-carboxylate
• Synonyms: ETHYL 6-(AMINOMETHYL)-2-METHOXYPYRIMIDINE-4-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2441788
• LogD (pH = 7.4): -0.5800221
• Log P: 0.32422578
• Molar Refractivity: 53.4846 cm^3
• Polarizability: 20.764565 Å^3
• Polar Surface Area: 87.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%