4-(piperidin-3-yl)-6-(trifluoromethyl)pyrimidin-2-amine dihydrochloride

• ChemBase ID: 62327
• Molecular Formular: C10H15Cl2F3N4
• Molecular Mass: 319.1541096
• Monoisotopic Mass: 318.06258652
• SMILES: C(c1nc(nc(c1)C1CNCCC1)N)(F)(F)F.Cl.Cl
• Canonical SMILES: Nc1nc(cc(n1)C(F)(F)F)C1CCCNC1.Cl.Cl
• InChI: InChI=1S/C10H13F3N4.2ClH/c11-10(12,13)8-4-7(16-9(14)17-8)6-2-1-3-15-5-6;;/h4,6,15H,1-3,5H2,(H2,14,16,17);2*1H
• InChIKey: NEQUWZRJQAOYTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-3-yl)-6-(trifluoromethyl)pyrimidin-2-amine dihydrochloride
• IUPAC Traditional name: 4-(piperidin-3-yl)-6-(trifluoromethyl)pyrimidin-2-amine dihydrochloride
• Synonyms: 4-Piperidin-3-yl-6-trifluoromethyl-pyrimidin-2-ylamine dihydrochloride

Database IDs

• MDL Number: MFCD21605918
• PubChem SID: 162028066
• PubChem CID: 71298667

CALCULATED PROPERTIES

• Acid pKa: 16.246403
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6374855
• LogD (pH = 7.4): -0.65732193
• Log P: 1.5541499
• Molar Refractivity: 57.8395 cm^3
• Polarizability: 20.825762 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false