ethyl 4-amino-2-(2-aminoethyl)pyrimidine-5-carboxylate

• ChemBase ID: 803858
• Molecular Formular: C9H14N4O2
• Molecular Mass: 210.23306
• Monoisotopic Mass: 210.11167571
• SMILES: C(Cc1nc(c(cn1)C(=O)OCC)N)N
• Canonical SMILES: NCCc1ncc(c(n1)N)C(=O)OCC
• InChI: InChI=1S/C9H14N4O2/c1-2-15-9(14)6-5-12-7(3-4-10)13-8(6)11/h5H,2-4,10H2,1H3,(H2,11,12,13)
• InChIKey: WLPJATCNVFRTDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-2-(2-aminoethyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-amino-2-(2-aminoethyl)pyrimidine-5-carboxylate
• Synonyms: 2-[4-AMINO-5-(ETHOXYCARBONYL)PYRIMIDIN-2-YL]ETHANAMINE

CALCULATED PROPERTIES

• Acid pKa: 17.767702
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3901105
• LogD (pH = 7.4): -1.2079021
• Log P: 0.7369255
• Molar Refractivity: 57.1936 cm^3
• Polarizability: 21.118643 Å^3
• Polar Surface Area: 104.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%