CID 486386

Chembl302360

Structural Information

Molecular Formula
C26H23N5
SMILES
CC1=CC(=C(C(=C1)C)NC2=NC(=NC=C2C3=CC=CC=C3)NC4=CC=C(C=C4)C#N)C
InChI
InChI=1S/C26H23N5/c1-17-13-18(2)24(19(3)14-17)30-25-23(21-7-5-4-6-8-21)16-28-26(31-25)29-22-11-9-20(15-27)10-12-22/h4-14,16H,1-3H3,(H2,28,29,30,31)
InChIKey
QWCPXRJTQSFQIA-UHFFFAOYSA-N
Compound name
4-[[5-phenyl-4-(2,4,6-trimethylanilino)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

46
Patents

405.19534 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.20262 207.8
[M+Na]+ 428.18456 217.1
[M-H]- 404.18806 214.2
[M+NH4]+ 423.22916 213.3
[M+K]+ 444.15850 206.6
[M+H-H2O]+ 388.19260 188.6
[M+HCOO]- 450.19354 224.9
[M+CH3COO]- 464.20919 214.1
[M+Na-2H]- 426.17001 209.3
[M]+ 405.19479 201.3
[M]- 405.19589 201.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe