methyl 4-(aminomethyl)pyrimidine-2-carboxylate

• ChemBase ID: 803724
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: c1c(nc(nc1)C(=O)OC)CN
• Canonical SMILES: COC(=O)c1nc(CN)ccn1
• InChI: InChI=1S/C7H9N3O2/c1-12-7(11)6-9-3-2-5(4-8)10-6/h2-3H,4,8H2,1H3
• InChIKey: YPGTXNSRBWZWGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(aminomethyl)pyrimidine-2-carboxylate
• IUPAC Traditional name: methyl 4-(aminomethyl)pyrimidine-2-carboxylate
• Synonyms: METHYL 4-(AMINOMETHYL)PYRIMIDINE-2-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.983098
• LogD (pH = 7.4): -1.2766163
• Log P: -0.31218803
• Molar Refractivity: 42.3597 cm^3
• Polarizability: 16.384087 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%