1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide

• ChemBase ID: 22206
• Molecular Formular: C12H18N4O
• Molecular Mass: 234.29752
• Monoisotopic Mass: 234.14806122
• SMILES: c1c(nc(nc1C)N1CCC(CC1)C(=O)N)C
• Canonical SMILES: NC(=O)C1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C12H18N4O/c1-8-7-9(2)15-12(14-8)16-5-3-10(4-6-16)11(13)17/h7,10H,3-6H2,1-2H3,(H2,13,17)
• InChIKey: XELPGXYIOBXPST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide
• Synonyms: 1-(4,6-Dimethylpyrimidin-2-yl)piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD06617674
• PubChem SID: 160985513
• PubChem CID: 2996976

CALCULATED PROPERTIES

• Acid pKa: 15.949881
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24790281
• LogD (pH = 7.4): 0.36377108
• Log P: 0.36547372
• Molar Refractivity: 66.484 cm^3
• Polarizability: 24.748728 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241-242(dec.)°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false