CID 486396

4-[2-(4-cyanoanilino)-5-(methylamino)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile

Structural Information

Molecular Formula
C21H18N6O
SMILES
CC1=CC(=CC(=C1OC2=NC(=NC=C2NC)NC3=CC=C(C=C3)C#N)C)C#N
InChI
InChI=1S/C21H18N6O/c1-13-8-16(11-23)9-14(2)19(13)28-20-18(24-3)12-25-21(27-20)26-17-6-4-15(10-22)5-7-17/h4-9,12,24H,1-3H3,(H,25,26,27)
InChIKey
PLTFGVRWLWFGMB-UHFFFAOYSA-N
Compound name
4-[2-(4-cyanoanilino)-5-(methylamino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

370.1542 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.16148 193.0
[M+Na]+ 393.14342 202.0
[M-H]- 369.14692 195.6
[M+NH4]+ 388.18802 197.8
[M+K]+ 409.11736 195.3
[M+H-H2O]+ 353.15146 173.6
[M+HCOO]- 415.15240 203.6
[M+CH3COO]- 429.16805 196.9
[M+Na-2H]- 391.12887 192.3
[M]+ 370.15365 184.6
[M]- 370.15475 184.6
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

No patent data available for this compound.