4-methyl-2-(piperidin-4-yl)pyrimidine-5-carboxamide dihydrochloride

• ChemBase ID: 62267
• Molecular Formular: C11H18Cl2N4O
• Molecular Mass: 293.19282
• Monoisotopic Mass: 292.08576658
• SMILES: c1(c(nc(nc1)C1CCNCC1)C)C(=O)N.Cl.Cl
• Canonical SMILES: NC(=O)c1cnc(nc1C)C1CCNCC1.Cl.Cl
• InChI: InChI=1S/C11H16N4O.2ClH/c1-7-9(10(12)16)6-14-11(15-7)8-2-4-13-5-3-8;;/h6,8,13H,2-5H2,1H3,(H2,12,16);2*1H
• InChIKey: NFLJIGPJXHGVLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(piperidin-4-yl)pyrimidine-5-carboxamide dihydrochloride
• IUPAC Traditional name: 4-methyl-2-(piperidin-4-yl)pyrimidine-5-carboxamide dihydrochloride
• Synonyms: 4-Methyl-2-piperidin-4-yl-pyrimidine-5-carboxylic acid amide dihydrochloride

Database IDs

• MDL Number: MFCD21605880
• PubChem SID: 162028006
• PubChem CID: 71298627

CALCULATED PROPERTIES

• Acid pKa: 13.08914
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7779016
• LogD (pH = 7.4): -2.8651423
• Log P: -0.4506472
• Molar Refractivity: 61.4482 cm^3
• Polarizability: 23.083147 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