ethyl 1-(4-amino-6-methylpyrimidin-2-yl)piperidine-3-carboxylate

• ChemBase ID: 114568
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: c1(nc(cc(n1)C)N)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1nc(C)cc(n1)N
• InChI: InChI=1S/C13H20N4O2/c1-3-19-12(18)10-5-4-6-17(8-10)13-15-9(2)7-11(14)16-13/h7,10H,3-6,8H2,1-2H3,(H2,14,15,16)
• InChIKey: PZLXPLVGPJJJHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4-amino-6-methylpyrimidin-2-yl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(4-amino-6-methylpyrimidin-2-yl)piperidine-3-carboxylate
• Synonyms: ethyl 1-(4-amino-6-methylpyrimidin-2-yl)piperidine-3-carboxylate

Database IDs

• PubChem SID: 162106963
• PubChem CID: 56724727

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3380551
• LogD (pH = 7.4): 0.8839104
• Log P: 1.4651872
• Molar Refractivity: 74.4479 cm^3
• Polarizability: 27.378061 Å^3
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.428

Product Information

• Purity: 95+%