ethyl 2-(piperidin-4-yl)pyrimidine-5-carboxylate

• ChemBase ID: 803794
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: c1(cnc(nc1)C1CCNCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1)C1CCNCC1
• InChI: InChI=1S/C12H17N3O2/c1-2-17-12(16)10-7-14-11(15-8-10)9-3-5-13-6-4-9/h7-9,13H,2-6H2,1H3
• InChIKey: BKXMJHHCTWXACP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(piperidin-4-yl)pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2-(piperidin-4-yl)pyrimidine-5-carboxylate
• Synonyms: ETHYL 2-PIPERIDIN-4-YLPYRIMIDINE-5-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3492699
• LogD (pH = 7.4): -1.4214466
• Log P: 0.9762057
• Molar Refractivity: 64.5522 cm^3
• Polarizability: 24.747967 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%