ethyl 2-(aminomethyl)-4-methylpyrimidine-5-carboxylate

• ChemBase ID: 803824
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: c1(c(nc(nc1)CN)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1C)CN
• InChI: InChI=1S/C9H13N3O2/c1-3-14-9(13)7-5-11-8(4-10)12-6(7)2/h5H,3-4,10H2,1-2H3
• InChIKey: XDLIGHLQRWHPQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(aminomethyl)-4-methylpyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2-(aminomethyl)-4-methylpyrimidine-5-carboxylate
• Synonyms: ETHYL 2-(AMINOMETHYL)-4-METHYLPYRIMIDINE-5-CARBOXYLATE

Database IDs

• CAS Number: 944904-68-1

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8837315
• LogD (pH = 7.4): -0.20475471
• Log P: 0.2512108
• Molar Refractivity: 52.0718 cm^3
• Polarizability: 19.961315 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%