U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C20H14BrN5O
Molecular Weight 420.262
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 4-((5-BROMO-2-((4-CYANOPHENYL)AMINO)-4-PYRIMIDINYL)OXY)-3,5-DIMETHYLBENZONITRILE

SMILES

CC1=CC(=CC(C)=C1OC2=C(Br)C=NC(NC3=CC=C(C=C3)C#N)=N2)C#N

InChI

InChIKey=GNELAKVSOPMFKN-UHFFFAOYSA-N
InChI=1S/C20H14BrN5O/c1-12-7-15(10-23)8-13(2)18(12)27-19-17(21)11-24-20(26-19)25-16-5-3-14(9-22)4-6-16/h3-8,11H,1-2H3,(H,24,25,26)

HIDE SMILES / InChI

Molecular Formula C20H14BrN5O
Molecular Weight 420.262
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 23:38:19 UTC 2023
Edited
by admin
on Thu Jul 06 23:38:19 UTC 2023
Record UNII
P6MT568GMV
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
4-((5-BROMO-2-((4-CYANOPHENYL)AMINO)-4-PYRIMIDINYL)OXY)-3,5-DIMETHYLBENZONITRILE
Systematic Name English
BENZONITRILE, 4-((5-BROMO-2-((4-CYANOPHENYL)AMINO)-4-PYRIMIDINYL)OXY)-3,5-DIMETHYL-
Systematic Name English
ETRAVIRINE IMPURITY 5
Common Name English
R-157753
Code English
Code System Code Type Description
FDA UNII
P6MT568GMV
Created by admin on Thu Jul 06 23:38:19 UTC 2023 , Edited by admin on Thu Jul 06 23:38:19 UTC 2023
PRIMARY
PUBCHEM
486382
Created by admin on Thu Jul 06 23:38:19 UTC 2023 , Edited by admin on Thu Jul 06 23:38:19 UTC 2023
PRIMARY
CAS
269055-04-1
Created by admin on Thu Jul 06 23:38:19 UTC 2023 , Edited by admin on Thu Jul 06 23:38:19 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> IMPURITY