4-(2,4-dichlorophenyl)-5-[(E)-2-phenyldiazen-1-yl]pyrimidin-2-amine

• ChemBase ID: 6389
• Molecular Formular: C16H11Cl2N5
• Molecular Mass: 344.19804
• Monoisotopic Mass: 343.03915074
• SMILES: Clc1ccc(c(c1)Cl)c1nc(ncc1/N=N/c1ccccc1)N
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1nc(N)ncc1/N=N/c1ccccc1
• InChI: InChI=1S/C16H11Cl2N5/c17-10-6-7-12(13(18)8-10)15-14(9-20-16(19)21-15)23-22-11-4-2-1-3-5-11/h1-9H,(H2,19,20,21)/b23-22+
• InChIKey: UNJMNJFPEVJCQK-GHVJWSGMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dichlorophenyl)-5-[(E)-2-phenyldiazen-1-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4-(2,4-dichlorophenyl)-5-[(E)-2-phenyldiazen-1-yl]pyrimidin-2-amine
• Synonyms: 4-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-amine

Database IDs

• PubChem SID: 162103462
• PubChem CID: 3695754

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.095377
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.546355
• LogD (pH = 7.4): 5.5466504
• Log P: 5.546654
• Molar Refractivity: 96.0615 cm^3
• Polarizability: 35.620712 Å^3
• Polar Surface Area: 76.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.79
• LOG S: -5.09
• Solubility (Water): 2.79e-03 g/l

DETAILS

DrugBank - DB08787

Drug information: experimental