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

• ChemBase ID: 62914
• Molecular Formular: C15H17ClN4
• Molecular Mass: 288.77528
• Monoisotopic Mass: 288.11417424
• SMILES: c1(c(cnc(n1)N)c1ccc(cc1)Cl)C1CNCCC1
• Canonical SMILES: Clc1ccc(cc1)c1cnc(nc1C1CCCNC1)N
• InChI: InChI=1S/C15H17ClN4/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: OTGFFFNZWBXWSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18381492
• PubChem SID: 162028653
• PubChem CID: 66509720

CALCULATED PROPERTIES

• Acid pKa: 16.89716
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.67322236
• LogD (pH = 7.4): 0.14603744
• Log P: 2.541721
• Molar Refractivity: 82.1788 cm^3
• Polarizability: 32.41702 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