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

• ChemBase ID: 803700
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: c1c(nc(nc1CN)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(CN)nc(n1)C
• InChI: InChI=1S/C9H13N3O2/c1-3-14-9(13)8-4-7(5-10)11-6(2)12-8/h4H,3,5,10H2,1-2H3
• InChIKey: SBNLDUGHTDUYAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.404502
• LogD (pH = 7.4): -0.69170624
• Log P: 0.23832391
• Molar Refractivity: 51.6998 cm^3
• Polarizability: 19.966516 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%