4,6-dichloro-N-(4-cyclohexylphenyl)-1,3,5-triazin-2-amine

• ChemBase ID: 78899
• Molecular Formular: C15H16Cl2N4
• Molecular Mass: 323.22034
• Monoisotopic Mass: 322.07520189
• SMILES: n1c(nc(nc1Nc1ccc(cc1)C1CCCCC1)Cl)Cl
• Canonical SMILES: Clc1nc(Nc2ccc(cc2)C2CCCCC2)nc(n1)Cl
• InChI: InChI=1S/C15H16Cl2N4/c16-13-19-14(17)21-15(20-13)18-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,18,19,20,21)
• InChIKey: ZCOWQNHBEZKPJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-N-(4-cyclohexylphenyl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4,6-dichloro-N-(4-cyclohexylphenyl)-1,3,5-triazin-2-amine
• Synonyms: N2-(4-cyclohexylphenyl)-4,6-dichloro-1,3,5-triazin-2-amine

Database IDs

• MDL Number: MFCD00116728
• PubChem SID: 162043662
• PubChem CID: 2774414

CALCULATED PROPERTIES

• Acid pKa: 12.322659
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.9065337
• LogD (pH = 7.4): 5.9065285
• Log P: 5.9065337
• Molar Refractivity: 88.1426 cm^3
• Polarizability: 32.65824 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false