ethyl 1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-4-carboxylate

• ChemBase ID: 114594
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: c1(nc(cc(n1)C)NC)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1nc(C)cc(n1)NC
• InChI: InChI=1S/C14H22N4O2/c1-4-20-13(19)11-5-7-18(8-6-11)14-16-10(2)9-12(15-3)17-14/h9,11H,4-8H2,1-3H3,(H,15,16,17)
• InChIKey: CHPPPPCFLLXFPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-4-carboxylate
• Synonyms: ethyl 1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-4-carboxylate

Database IDs

• MDL Number: MFCD21091721
• PubChem SID: 162099468
• PubChem CID: 56724748

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.17150229
• LogD (pH = 7.4): 1.080882
• Log P: 1.6109838
• Molar Refractivity: 80.0953 cm^3
• Polarizability: 29.211943 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.747

Product Information

• Purity: 95+%