2-methyl-6-(4-methylpiperidin-4-yl)pyrimidine-4-carboxamide

• ChemBase ID: 62761
• Molecular Formular: C12H18N4O
• Molecular Mass: 234.29752
• Monoisotopic Mass: 234.14806122
• SMILES: c1(nc(nc(c1)C1(CCNCC1)C)C)C(=O)N
• Canonical SMILES: Cc1nc(cc(n1)C1(C)CCNCC1)C(=O)N
• InChI: InChI=1S/C12H18N4O/c1-8-15-9(11(13)17)7-10(16-8)12(2)3-5-14-6-4-12/h7,14H,3-6H2,1-2H3,(H2,13,17)
• InChIKey: JMIWPDSANMKIKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18381789
• PubChem SID: 162028500
• PubChem CID: 66510034

CALCULATED PROPERTIES

• Acid pKa: 13.589522
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8047519
• LogD (pH = 7.4): -1.927063
• Log P: 0.52638006
• Molar Refractivity: 65.5772 cm^3
• Polarizability: 24.921896 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false