4-chloro-6-{2-[1-(propan-2-yl)piperidin-2-yl]ethyl}pyrimidine

• ChemBase ID: 62108
• Molecular Formular: C14H22ClN3
• Molecular Mass: 267.79758
• Monoisotopic Mass: 267.1502254
• SMILES: N1(C(CCc2cc(ncn2)Cl)CCCC1)C(C)C
• Canonical SMILES: CC(N1CCCCC1CCc1ncnc(c1)Cl)C
• InChI: InChI=1S/C14H22ClN3/c1-11(2)18-8-4-3-5-13(18)7-6-12-9-14(15)17-10-16-12/h9-11,13H,3-8H2,1-2H3
• InChIKey: TUQOUPSNQYLMEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-{2-[1-(propan-2-yl)piperidin-2-yl]ethyl}pyrimidine
• IUPAC Traditional name: 4-chloro-6-[2-(1-isopropylpiperidin-2-yl)ethyl]pyrimidine
• Synonyms: 4-Chloro-6-[2-(1-isopropyl-piperidin-2-yl)-ethyl]-pyrimidine

Database IDs

• MDL Number: MFCD19691504
• PubChem SID: 162027847
• PubChem CID: 66509947

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2992453
• LogD (pH = 7.4): 0.9176875
• Log P: 3.1060162
• Molar Refractivity: 77.0429 cm^3
• Polarizability: 29.604555 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false