CID 486388

Chembl74164

Structural Information

Molecular Formula
C21H18N6
SMILES
CC1=CC(=C(C(=C1)C)NC2=NC(=NC=C2C#N)NC3=CC=C(C=C3)C#N)C
InChI
InChI=1S/C21H18N6/c1-13-8-14(2)19(15(3)9-13)26-20-17(11-23)12-24-21(27-20)25-18-6-4-16(10-22)5-7-18/h4-9,12H,1-3H3,(H2,24,25,26,27)
InChIKey
PLDVDYWILWTVAG-UHFFFAOYSA-N
Compound name
2-(4-cyanoanilino)-4-(2,4,6-trimethylanilino)pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

16
Patents

354.1593 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.16658 192.0
[M+Na]+ 377.14852 201.3
[M-H]- 353.15202 194.7
[M+NH4]+ 372.19312 197.3
[M+K]+ 393.12246 193.9
[M+H-H2O]+ 337.15656 172.8
[M+HCOO]- 399.15750 202.5
[M+CH3COO]- 413.17315 196.0
[M+Na-2H]- 375.13397 191.3
[M]+ 354.15875 182.8
[M]- 354.15985 182.8
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