4-[(4-chloropyrimidin-2-yl)amino]benzonitrile

• ChemBase ID: 164615
• Molecular Formular: C11H7ClN4
• Molecular Mass: 230.65308
• Monoisotopic Mass: 230.03592392
• SMILES: c1(ccc(cc1)Nc1nccc(n1)Cl)C#N
• Canonical SMILES: N#Cc1ccc(cc1)Nc1nccc(n1)Cl
• InChI: InChI=1S/C11H7ClN4/c12-10-5-6-14-11(16-10)15-9-3-1-8(7-13)2-4-9/h1-6H,(H,14,15,16)
• InChIKey: QXCHAADSAYQDHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-chloropyrimidin-2-yl)amino]benzonitrile
• IUPAC Traditional name: 4-[(4-chloropyrimidin-2-yl)amino]benzonitrile
• Synonyms: 4-[(4-Chloro-2-pyrimidinyl)amino]-benzonitrile

Database IDs

• CAS Number: 244768-32-9
• PubChem SID: 162258750
• PubChem CID: 11195595

CALCULATED PROPERTIES

• Acid pKa: 12.490932
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8486197
• LogD (pH = 7.4): 2.8487601
• Log P: 2.8487654
• Molar Refractivity: 62.7422 cm^3
• Polarizability: 23.04819 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Cream Solid

DETAILS

Toronto Research Chemicals - C379835

Used in the preparation of 2-naphthyl substituted diarylpyrimidines (DAPY) analogues.

REFERENCES

• Liang, Y. et al.; Bioorgan. Med. Chem. 18, 4601(2010).