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

Details

Stereochemistry ACHIRAL
Molecular Formula C19H17N5.ClH
Molecular Weight 351.833
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 4-[[4-[(2,6-Dimethylphenyl)amino]-2-pyrimidinyl]amino]benzonitrile hydrochloride

SMILES

Cl.CC1=CC=CC(C)=C1NC2=NC(NC3=CC=C(C=C3)C#N)=NC=C2

InChI

InChIKey=RJSIMLNIPYDZPM-UHFFFAOYSA-N
InChI=1S/C19H17N5.ClH/c1-13-4-3-5-14(2)18(13)23-17-10-11-21-19(24-17)22-16-8-6-15(12-20)7-9-16;/h3-11H,1-2H3,(H2,21,22,23,24);1H

HIDE SMILES / InChI

Molecular Formula C19H17N5
Molecular Weight 315.3718
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula ClH
Molecular Weight 36.461
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 Wed Apr 02 19:49:27 GMT 2025
Edited
by admin
on Wed Apr 02 19:49:27 GMT 2025
Record UNII
82WN9339CT
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
4-[[4-[(2,6-Dimethylphenyl)amino]-2-pyrimidinyl]amino]benzonitrile hydrochloride
Systematic Name English
Benzonitrile, 4-[[4-[(2,6-dimethylphenyl)amino]-2-pyrimidinyl]amino]-, hydrochloride (1:1)
Preferred Name English
Benzonitrile, 4-[[4-[(2,6-dimethylphenyl)amino]-2-pyrimidinyl]amino]-, monohydrochloride
Systematic Name English
Code System Code Type Description
CAS
244767-72-4
Created by admin on Wed Apr 02 19:49:27 GMT 2025 , Edited by admin on Wed Apr 02 19:49:27 GMT 2025
PRIMARY
FDA UNII
82WN9339CT
Created by admin on Wed Apr 02 19:49:27 GMT 2025 , Edited by admin on Wed Apr 02 19:49:27 GMT 2025
PRIMARY
PUBCHEM
171390204
Created by admin on Wed Apr 02 19:49:27 GMT 2025 , Edited by admin on Wed Apr 02 19:49:27 GMT 2025
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE