N,N,4-trimethyl-2-(piperidin-2-yl)pyrimidine-5-carboxamide trihydrochloride

• ChemBase ID: 62547
• Molecular Formular: C13H23Cl3N4O
• Molecular Mass: 357.70692
• Monoisotopic Mass: 356.09374442
• SMILES: c1(C(=O)N(C)C)c(nc(nc1)C1NCCCC1)C.Cl.Cl.Cl
• Canonical SMILES: CN(C(=O)c1cnc(nc1C)C1CCCCN1)C.Cl.Cl.Cl
• InChI: InChI=1S/C13H20N4O.3ClH/c1-9-10(13(18)17(2)3)8-15-12(16-9)11-6-4-5-7-14-11;;;/h8,11,14H,4-7H2,1-3H3;3*1H
• InChIKey: OXFZDFKRKDQPLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,4-trimethyl-2-(piperidin-2-yl)pyrimidine-5-carboxamide trihydrochloride
• IUPAC Traditional name: N,N,4-trimethyl-2-(piperidin-2-yl)pyrimidine-5-carboxamide trihydrochloride
• Synonyms: 4-Methyl-2-piperidin-2-yl-pyrimidine-5-carboxylic acid dimethylamide trihydrochloride

Database IDs

• MDL Number: MFCD21606012
• PubChem SID: 162028286
• PubChem CID: 71298755

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3281031
• LogD (pH = 7.4): 0.20775968
• Log P: 0.45672908
• Molar Refractivity: 70.8316 cm^3
• Polarizability: 26.830313 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false