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

• ChemBase ID: 62763
• Molecular Formular: C13H20N4O
• Molecular Mass: 248.3241
• Monoisotopic Mass: 248.16371128
• SMILES: n1c(cc(nc1C)CCC(=O)N)C1CCNCC1
• Canonical SMILES: NC(=O)CCc1nc(C)nc(c1)C1CCNCC1
• InChI: InChI=1S/C13H20N4O/c1-9-16-11(2-3-13(14)18)8-12(17-9)10-4-6-15-7-5-10/h8,10,15H,2-7H2,1H3,(H2,14,18)
• InChIKey: XLKWXUDLBSMKKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18381619
• PubChem SID: 162028502
• PubChem CID: 66509972

CALCULATED PROPERTIES

• Acid pKa: 15.965057
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3591053
• LogD (pH = 7.4): -2.5132086
• Log P: -0.024268525
• Molar Refractivity: 69.6768 cm^3
• Polarizability: 26.96497 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false