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

• ChemBase ID: 62047
• Molecular Formular: C13H18ClN3O2
• Molecular Mass: 283.75392
• Monoisotopic Mass: 283.10875451
• SMILES: n1c(nc(cc1Cl)C)C1CCN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)c1nc(C)cc(n1)Cl
• InChI: InChI=1S/C13H18ClN3O2/c1-9-7-11(14)16-13(15-9)10-3-5-17(6-4-10)12(18)8-19-2/h7,10H,3-6,8H2,1-2H3
• InChIKey: LYNJUHHIPNQWCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19691589
• PubChem SID: 162027786
• PubChem CID: 66509927

CALCULATED PROPERTIES

• Acid pKa: 19.836792
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1206849
• LogD (pH = 7.4): 1.1207304
• Log P: 1.1207309
• Molar Refractivity: 74.2552 cm^3
• Polarizability: 28.202606 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