CC1=CC(=CC(=C1OC2=C(C(=NC(=N2)NC3=CC=C(C=C3)C#N)Cl)Br)C)C#N
CAS: 269055-76-7
Name: 4-[5-bromo-6-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILES: CC1=CC(=CC(=C1OC2=C(C(=NC(=N2)NC3=CC=C(C=C3)C#N)Cl)Br)C)C#N

Molecular Processing

Molecular formula
C20H13BrClN5O
Molecular weight
454.72
Exact mass
452.9992
XLogP
5.79
TPSA
94.62
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
4
Heavy atoms
28
Rings
3
Aromatic rings
3
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
8
Covalent units
1
Fraction Csp3
0.1
Molar refractivity
109.89

Supplementary Information

InChIKey: ODWHQRYHASBLKO-UHFFFAOYSA-N
Synonyme
6-Desamino 6-Chloro Etravirine269055-76-74-[[5-Bromo-6-chloro-2-[(4-cyanophenyl)amino]-4-pyrimidinyl]oxy]-3,5-dimethylbenzonitrile4-[5-bromo-6-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile4-((5-Bromo-6-chloro-2-((4-cyanophenyl)amino)-4-pyrimidinyl)oxy)-3,5-dimethylbenzonitrileSCHEMBL247490DTXSID80471895ODWHQRYHASBLKO-UHFFFAOYSA-N4-[[5-bromo-4-(4-cyano-2,6-dimethylpbenoxy)-6-chloro-2-pyrimidinyl]amino]-benzonitrile4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)-6-chloro-2-pyrimidiny]amino]-benzonitrile4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)-6-chloro-2-pyrimidinyl]amino]-benzonitrile4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)-6-chloro-2-pyrimidinyl]amino]benzonitrile4-[[5-bromo4-(4-cyano-2,6-dimethylphenoxy)-6-chloro-2-pyrimidinyl]amino]-benzonitrile4-[[5-bromo4-(4-cyano-2,6-dimethylphenoxy)-6-chloro-2-pyrimidinyl]amino]benzonitrile4-{[5-Bromo-6-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy}-3,5-dimethylbenzonitrile
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