N,2-dimethyl-6-(4-methylpiperidin-4-yl)pyrimidine-4-carboxamide

• ChemBase ID: 62776
• Molecular Formular: C13H20N4O
• Molecular Mass: 248.3241
• Monoisotopic Mass: 248.16371128
• SMILES: c1(nc(nc(c1)C1(CCNCC1)C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1nc(C)nc(c1)C1(C)CCNCC1
• InChI: InChI=1S/C13H20N4O/c1-9-16-10(12(18)14-3)8-11(17-9)13(2)4-6-15-7-5-13/h8,15H,4-7H2,1-3H3,(H,14,18)
• InChIKey: KWIPHGLTALYHGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-6-(4-methylpiperidin-4-yl)pyrimidine-4-carboxamide
• IUPAC Traditional name: N,2-dimethyl-6-(4-methylpiperidin-4-yl)pyrimidine-4-carboxamide
• Synonyms: 2-Methyl-6-(4-methyl-piperidin-4-yl)-pyrimidine-4-carboxylic acid methylamide

Database IDs

• MDL Number: MFCD18381790
• PubChem SID: 162028515
• PubChem CID: 66510035

CALCULATED PROPERTIES

• Acid pKa: 13.951663
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5691504
• LogD (pH = 7.4): -1.6913251
• Log P: 0.76196694
• Molar Refractivity: 70.4739 cm^3
• Polarizability: 26.759214 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false