1-[4-methyl-2-(piperidin-1-yl)pyrimidin-5-yl]ethan-1-one

• ChemBase ID: 312521
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: c1(nc(c(cn1)C(=O)C)C)N1CCCCC1
• Canonical SMILES: CC(=O)c1cnc(nc1C)N1CCCCC1
• InChI: InChI=1S/C12H17N3O/c1-9-11(10(2)16)8-13-12(14-9)15-6-4-3-5-7-15/h8H,3-7H2,1-2H3
• InChIKey: SLSFPTLEGUHGCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-methyl-2-(piperidin-1-yl)pyrimidin-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-methyl-2-(piperidin-1-yl)pyrimidin-5-yl]ethanone
• Synonyms: 1-[4-methyl-2-(1-piperidinyl)-5-pyrimidinyl]ethanone

Database IDs

• CAS Number: 66373-33-9
• MDL Number: MFCD06610519

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3746053
• LogD (pH = 7.4): 1.3759322
• Log P: 1.3759491
• Molar Refractivity: 64.2332 cm^3
• Polarizability: 23.662594 Å^3
• Polar Surface Area: 46.09 Å^2