2,4-diethyl 6-(aminomethyl)pyrimidine-2,4-dicarboxylate

• ChemBase ID: 803703
• Molecular Formular: C11H15N3O4
• Molecular Mass: 253.2545
• Monoisotopic Mass: 253.10625598
• SMILES: c1c(nc(nc1CN)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(CN)nc(n1)C(=O)OCC
• InChI: InChI=1S/C11H15N3O4/c1-3-17-10(15)8-5-7(6-12)13-9(14-8)11(16)18-4-2/h5H,3-4,6,12H2,1-2H3
• InChIKey: ANHHCCGZEPXICT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diethyl 6-(aminomethyl)pyrimidine-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-diethyl 6-(aminomethyl)pyrimidine-2,4-dicarboxylate
• Synonyms: DIETHYL 6-(AMINOMETHYL)PYRIMIDINE-2,4-DICARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1291423
• LogD (pH = 7.4): -0.4039697
• Log P: 0.42996252
• Molar Refractivity: 63.5102 cm^3
• Polarizability: 24.546255 Å^3
• Polar Surface Area: 104.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%