4,5-diethyl 2-(aminomethyl)pyrimidine-4,5-dicarboxylate

• ChemBase ID: 803823
• Molecular Formular: C11H15N3O4
• Molecular Mass: 253.2545
• Monoisotopic Mass: 253.10625598
• SMILES: C(N)c1nc(c(cn1)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc(CN)ncc1C(=O)OCC
• InChI: InChI=1S/C11H15N3O4/c1-3-17-10(15)7-6-13-8(5-12)14-9(7)11(16)18-4-2/h6H,3-5,12H2,1-2H3
• InChIKey: KTXVDBQPNMNPQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-diethyl 2-(aminomethyl)pyrimidine-4,5-dicarboxylate
• IUPAC Traditional name: 4,5-diethyl 2-(aminomethyl)pyrimidine-4,5-dicarboxylate
• Synonyms: [4,5-BIS(ETHOXYCARBONYL)PYRIMIDIN-2-YL]METHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6568993
• LogD (pH = 7.4): 0.011515153
• Log P: 0.44284943
• Molar Refractivity: 63.8822 cm^3
• Polarizability: 24.539368 Å^3
• Polar Surface Area: 104.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%