ethyl 6-(aminomethyl)pyrimidine-4-carboxylate

• ChemBase ID: 803701
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: c1c(ncnc1CN)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncnc(c1)CN
• InChI: InChI=1S/C8H11N3O2/c1-2-13-8(12)7-3-6(4-9)10-5-11-7/h3,5H,2,4,9H2,1H3
• InChIKey: ZLLNEXJBVHVZHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(aminomethyl)pyrimidine-4-carboxylate
• IUPAC Traditional name: ethyl 6-(aminomethyl)pyrimidine-4-carboxylate
• Synonyms: ETHYL 6-(AMINOMETHYL)PYRIMIDINE-4-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7526724
• LogD (pH = 7.4): -1.0845685
• Log P: -0.19688897
• Molar Refractivity: 47.0754 cm^3
• Polarizability: 18.20812 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%