4-({6-chloro-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile

• ChemBase ID: 291211
• Molecular Formular: C20H14ClN5O
• Molecular Mass: 375.81106
• Monoisotopic Mass: 375.08868777
• SMILES: N#Cc1cc(C)c(Oc2nc(Nc3ccc(C#N)cc3)nc(Cl)c2)c(C)c1
• Canonical SMILES: N#Cc1ccc(cc1)Nc1nc(Cl)cc(n1)Oc1c(C)cc(cc1C)C#N
• InChI: InChI=1S/C20H14ClN5O/c1-12-7-15(11-23)8-13(2)19(12)27-18-9-17(21)25-20(26-18)24-16-5-3-14(10-22)4-6-16/h3-9H,1-2H3,(H,24,25,26)
• InChIKey: CMORVDDKOVDMDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({6-chloro-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile
• IUPAC Traditional name: 4-({6-chloro-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile
• Synonyms: 4-((6-Chloro-2-((4-cyanophenyl)amino)pyrimidin-4-yl)oxy)-3,5-dimethylbenzonitrile

Database IDs

• CAS Number: 1070377-34-2
• PubChem SID: 180676742
• PubChem CID: 50914946

CALCULATED PROPERTIES

• Acid pKa: 12.088484
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.8264437
• LogD (pH = 7.4): 5.8264403
• Log P: 5.826449
• Molar Refractivity: 105.1005 cm^3
• Polarizability: 38.736095 Å^3
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%