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

• ChemBase ID: 62777
• Molecular Formular: C14H24Cl2N4O
• Molecular Mass: 335.27256
• Monoisotopic Mass: 334.13271677
• SMILES: c1(nc(cc(n1)C)CCC(=O)NC)C1CNCCC1.Cl.Cl
• Canonical SMILES: CNC(=O)CCc1cc(C)nc(n1)C1CCCNC1.Cl.Cl
• InChI: InChI=1S/C14H22N4O.2ClH/c1-10-8-12(5-6-13(19)15-2)18-14(17-10)11-4-3-7-16-9-11;;/h8,11,16H,3-7,9H2,1-2H3,(H,15,19);2*1H
• InChIKey: CQTKYAXCSDDCIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21606065
• PubChem SID: 162028516
• PubChem CID: 71298802

CALCULATED PROPERTIES

• Acid pKa: 15.532085
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9195223
• LogD (pH = 7.4): -1.7180367
• Log P: 0.35725796
• Molar Refractivity: 74.4195 cm^3
• Polarizability: 28.804182 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