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

• ChemBase ID: 62046
• Molecular Formular: C15H22ClN3O
• Molecular Mass: 295.80768
• Monoisotopic Mass: 295.14514002
• SMILES: N1(C(=O)C(C)(C)C)CC(c2nc(nc(c2)Cl)C)CCC1
• Canonical SMILES: Clc1cc(nc(n1)C)C1CCCN(C1)C(=O)C(C)(C)C
• InChI: InChI=1S/C15H22ClN3O/c1-10-17-12(8-13(16)18-10)11-6-5-7-19(9-11)14(20)15(2,3)4/h8,11H,5-7,9H2,1-4H3
• InChIKey: FQXPXWQGZGTEAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(6-chloro-2-methylpyrimidin-4-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
• IUPAC Traditional name: 1-[3-(6-chloro-2-methylpyrimidin-4-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
• Synonyms: 1-[3-(6-Chloro-2-methyl-pyrimidin-4-yl)-piperidin-1-yl]-2,2-dimethyl-propan-1-one

Database IDs

• MDL Number: MFCD19691591
• PubChem SID: 162027785
• PubChem CID: 66509929

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2716892
• LogD (pH = 7.4): 3.2717848
• Log P: 3.271786
• Molar Refractivity: 81.3502 cm^3
• Polarizability: 31.145678 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false