4-chloro-2-methyl-6-(1-methylpiperidin-4-yl)pyrimidine

• ChemBase ID: 62091
• Molecular Formular: C11H16ClN3
• Molecular Mass: 225.71784
• Monoisotopic Mass: 225.10327521
• SMILES: n1c(cc(nc1C)C1CCN(CC1)C)Cl
• Canonical SMILES: CN1CCC(CC1)c1cc(Cl)nc(n1)C
• InChI: InChI=1S/C11H16ClN3/c1-8-13-10(7-11(12)14-8)9-3-5-15(2)6-4-9/h7,9H,3-6H2,1-2H3
• InChIKey: NPPHUMHZTRYDCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-6-(1-methylpiperidin-4-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-2-methyl-6-(1-methylpiperidin-4-yl)pyrimidine
• Synonyms: 4-Chloro-2-methyl-6-(1-methyl-piperidin-4-yl)-pyrimidine

Database IDs

• MDL Number: MFCD19691488
• PubChem SID: 162027830
• PubChem CID: 66509895

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.86998034
• LogD (pH = 7.4): 0.9097691
• Log P: 2.0372238
• Molar Refractivity: 63.5306 cm^3
• Polarizability: 24.008284 Å^3
• Polar Surface Area: 29.02 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false