5-(3-fluorophenyl)-4-(piperidin-3-yl)pyrimidin-2-amine dihydrochloride

• ChemBase ID: 62915
• Molecular Formular: C15H19Cl2FN4
• Molecular Mass: 345.2425632
• Monoisotopic Mass: 344.09708021
• SMILES: c1(c(c2cc(F)ccc2)cnc(n1)N)C1CNCCC1.Cl.Cl
• Canonical SMILES: Fc1cccc(c1)c1cnc(nc1C1CCCNC1)N.Cl.Cl
• InChI: InChI=1S/C15H17FN4.2ClH/c16-12-5-1-3-10(7-12)13-9-19-15(17)20-14(13)11-4-2-6-18-8-11;;/h1,3,5,7,9,11,18H,2,4,6,8H2,(H2,17,19,20);2*1H
• InChIKey: VQAIYVPIGLJOAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluorophenyl)-4-(piperidin-3-yl)pyrimidin-2-amine dihydrochloride
• IUPAC Traditional name: 5-(3-fluorophenyl)-4-(piperidin-3-yl)pyrimidin-2-amine dihydrochloride
• Synonyms: 5-(3-Fluoro-phenyl)-4-piperidin-3-yl-pyrimidin-2-ylamine dihydrochloride

Database IDs

• MDL Number: MFCD21606171
• PubChem SID: 162028654
• PubChem CID: 71298902

CALCULATED PROPERTIES

• Acid pKa: 16.83192
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1342499
• LogD (pH = 7.4): -0.3136717
• Log P: 2.0803783
• Molar Refractivity: 77.5904 cm^3
• Polarizability: 30.199707 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