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

• ChemBase ID: 62925
• Molecular Formular: C15H17FN4
• Molecular Mass: 272.3206832
• Monoisotopic Mass: 272.14372478
• SMILES: c1(c(cnc(n1)N)c1ccc(cc1)F)C1CNCCC1
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCNC1)N
• InChI: InChI=1S/C15H17FN4/c16-12-5-3-10(4-6-12)13-9-19-15(17)20-14(13)11-2-1-7-18-8-11/h3-6,9,11,18H,1-2,7-8H2,(H2,17,19,20)
• InChIKey: JALRRXSSLBCOBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18381490
• PubChem SID: 162028664
• PubChem CID: 66509718

CALCULATED PROPERTIES

• Acid pKa: 16.929146
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1346972
• LogD (pH = 7.4): -0.31611183
• Log P: 2.0803783
• Molar Refractivity: 77.5904 cm^3
• Polarizability: 30.197138 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