1-[3-(6-chloro-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-methoxyethan-1-one

• ChemBase ID: 62062
• Molecular Formular: C13H18ClN3O2
• Molecular Mass: 283.75392
• Monoisotopic Mass: 283.10875451
• SMILES: N1(C(=O)COC)CC(c2nc(nc(c2)Cl)C)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)c1cc(Cl)nc(n1)C
• InChI: InChI=1S/C13H18ClN3O2/c1-9-15-11(6-12(14)16-9)10-4-3-5-17(7-10)13(18)8-19-2/h6,10H,3-5,7-8H2,1-2H3
• InChIKey: GYSJIOXVIHECJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(6-chloro-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[3-(6-chloro-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone
• Synonyms: 1-[3-(6-Chloro-2-methyl-pyrimidin-4-yl)-piperidin-1-yl]-2-methoxy-ethanone

Database IDs

• MDL Number: MFCD19691592
• PubChem SID: 162027801
• PubChem CID: 66509939

CALCULATED PROPERTIES

• Acid pKa: 19.831017
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2665771
• LogD (pH = 7.4): 1.2666694
• Log P: 1.2666706
• Molar Refractivity: 74.1012 cm^3
• Polarizability: 28.203045 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false