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

• ChemBase ID: 803839
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: C(Cc1nc(ccn1)C(=O)OCC)N
• Canonical SMILES: NCCc1nccc(n1)C(=O)OCC
• InChI: InChI=1S/C9H13N3O2/c1-2-14-9(13)7-4-6-11-8(12-7)3-5-10/h4,6H,2-3,5,10H2,1H3
• InChIKey: XFFYWHDZFHJISI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8976476
• LogD (pH = 7.4): -1.7200596
• Log P: 0.22837642
• Molar Refractivity: 51.8077 cm^3
• Polarizability: 19.968962 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%