4-(piperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine

• ChemBase ID: 62913
• Molecular Formular: C16H17F3N4
• Molecular Mass: 322.3281896
• Monoisotopic Mass: 322.14053122
• SMILES: c1(c(cnc(n1)N)c1ccc(C(F)(F)F)cc1)C1CNCCC1
• Canonical SMILES: Nc1ncc(c(n1)C1CCCNC1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N4/c17-16(18,19)12-5-3-10(4-6-12)13-9-22-15(20)23-14(13)11-2-1-7-21-8-11/h3-6,9,11,21H,1-2,7-8H2,(H2,20,22,23)
• InChIKey: BTYTYPUKIUVWLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-(piperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
• Synonyms: 4-Piperidin-3-yl-5-(4-trifluoromethyl-phenyl)-pyrimidin-2-ylamine

Database IDs

• MDL Number: MFCD21606170
• PubChem SID: 162028652
• PubChem CID: 66509303

CALCULATED PROPERTIES

• Acid pKa: 16.895576
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.39940816
• LogD (pH = 7.4): 0.4198762
• Log P: 2.8155248
• Molar Refractivity: 83.3477 cm^3
• Polarizability: 31.506851 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false