N-methyl-3-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]propanamide dihydrochloride

• ChemBase ID: 62769
• Molecular Formular: C14H24Cl2N4O
• Molecular Mass: 335.27256
• Monoisotopic Mass: 334.13271677
• SMILES: n1c(cc(nc1C)CCC(=O)NC)C1CCNCC1.Cl.Cl
• Canonical SMILES: CNC(=O)CCc1cc(nc(n1)C)C1CCNCC1.Cl.Cl
• InChI: InChI=1S/C14H22N4O.2ClH/c1-10-17-12(3-4-14(19)15-2)9-13(18-10)11-5-7-16-8-6-11;;/h9,11,16H,3-8H2,1-2H3,(H,15,19);2*1H
• InChIKey: ANBOBTSGNKAYKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]propanamide dihydrochloride
• IUPAC Traditional name: N-methyl-3-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]propanamide dihydrochloride
• Synonyms: N-Methyl-3-(2-methyl-6-piperidin-4-yl-pyrimidin-4-yl)-propionamide dihydrochloride

Database IDs

• MDL Number: MFCD21606064
• PubChem SID: 162028508
• PubChem CID: 71298801

CALCULATED PROPERTIES

• Acid pKa: 15.594123
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1235185
• LogD (pH = 7.4): -2.2776217
• Log P: 0.21131834
• Molar Refractivity: 74.5735 cm^3
• Polarizability: 28.804323 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false