4-{[4-amino-6-(2,6-dichlorophenoxy)-1,3,5-triazin-2-yl]amino}benzonitrile

• ChemBase ID: 4994
• Molecular Formular: C16H10Cl2N6O
• Molecular Mass: 373.1962
• Monoisotopic Mass: 372.02931433
• SMILES: c1(Oc2nc(Nc3ccc(cc3)C#N)nc(N)n2)c(Cl)cccc1Cl
• Canonical SMILES: N#Cc1ccc(cc1)Nc1nc(N)nc(n1)Oc1c(Cl)cccc1Cl
• InChI: InChI=1S/C16H10Cl2N6O/c17-11-2-1-3-12(18)13(11)25-16-23-14(20)22-15(24-16)21-10-6-4-9(8-19)5-7-10/h1-7H,(H3,20,21,22,23,24)
• InChIKey: NFNNMVVXXITVGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-amino-6-(2,6-dichlorophenoxy)-1,3,5-triazin-2-yl]amino}benzonitrile
• IUPAC Traditional name: 4-{[4-amino-6-(2,6-dichlorophenoxy)-1,3,5-triazin-2-yl]amino}benzonitrile
• Synonyms: 4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE

Database IDs

• PubChem SID: 160968426; 99443814
• PubChem CID: 448532

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.9048395
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.065327
• LogD (pH = 7.4): 5.067521
• Log P: 5.0675626
• Molar Refractivity: 97.1182 cm^3
• Polarizability: 35.547688 Å^3
• Polar Surface Area: 109.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 3.96
• LOG S: -4.28
• Solubility (Water): 1.98e-02 g/l

DETAILS

DrugBank - DB07343

Drug information: experimental