4-({4-[(4-bromo-2,6-dimethylphenyl)amino]pyrimidin-2-yl}amino)benzonitrile

• ChemBase ID: 166659
• Molecular Formular: C19H16BrN5
• Molecular Mass: 394.26784
• Monoisotopic Mass: 393.05890754
• SMILES: c1(ccc(cc1)Nc1nccc(n1)Nc1c(cc(cc1C)Br)C)C#N
• Canonical SMILES: N#Cc1ccc(cc1)Nc1nccc(n1)Nc1c(C)cc(cc1C)Br
• InChI: InChI=1S/C19H16BrN5/c1-12-9-15(20)10-13(2)18(12)24-17-7-8-22-19(25-17)23-16-5-3-14(11-21)4-6-16/h3-10H,1-2H3,(H2,22,23,24,25)
• InChIKey: MKODFMNTDYAPSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[(4-bromo-2,6-dimethylphenyl)amino]pyrimidin-2-yl}amino)benzonitrile
• IUPAC Traditional name: 4-({4-[(4-bromo-2,6-dimethylphenyl)amino]pyrimidin-2-yl}amino)benzonitrile
• Synonyms: 4-[[4-[(4-Bromo-2,6-dimethylphenyl)amino]-2-pyrimidinyl]amino]-benzonitrile; Despropenenitrile Bromo Rilpivirine

Database IDs

• CAS Number: 374067-85-3
• PubChem SID: 162260792
• PubChem CID: 488765

CALCULATED PROPERTIES

• Acid pKa: 12.926027
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.69858
• LogD (pH = 7.4): 5.85213
• Log P: 5.854522
• Molar Refractivity: 103.381 cm^3
• Polarizability: 38.06656 Å^3
• Polar Surface Area: 73.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide
• Apperance: Pale Yellow Solid

DETAILS

Toronto Research Chemicals - D297290

Rilpivirine (R509800) derivative.