4-chloro-2-methyl-6-[1-(propan-2-yl)piperidin-3-yl]pyrimidine

• ChemBase ID: 62085
• Molecular Formular: C13H20ClN3
• Molecular Mass: 253.771
• Monoisotopic Mass: 253.13457534
• SMILES: c1(nc(nc(c1)Cl)C)C1CN(C(C)C)CCC1
• Canonical SMILES: CC(N1CCCC(C1)c1cc(Cl)nc(n1)C)C
• InChI: InChI=1S/C13H20ClN3/c1-9(2)17-6-4-5-11(8-17)12-7-13(14)16-10(3)15-12/h7,9,11H,4-6,8H2,1-3H3
• InChIKey: RJQGAJSJSMTNJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-6-[1-(propan-2-yl)piperidin-3-yl]pyrimidine
• IUPAC Traditional name: 4-chloro-6-(1-isopropylpiperidin-3-yl)-2-methylpyrimidine
• Synonyms: 4-Chloro-6-(1-isopropyl-piperidin-3-yl)-2-methyl-pyrimidine

Database IDs

• MDL Number: MFCD19691500
• PubChem SID: 162027824
• PubChem CID: 66509933

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.56555885
• LogD (pH = 7.4): 2.3241296
• Log P: 2.943442
• Molar Refractivity: 72.544 cm^3
• Polarizability: 27.686468 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false