CID 486367

4-({6-amino-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile

Structural Information

Molecular Formula
C20H16N6O
SMILES
CC1=CC(=CC(=C1OC2=NC(=NC(=C2)N)NC3=CC=C(C=C3)C#N)C)C#N
InChI
InChI=1S/C20H16N6O/c1-12-7-15(11-22)8-13(2)19(12)27-18-9-17(23)25-20(26-18)24-16-5-3-14(10-21)4-6-16/h3-9H,1-2H3,(H3,23,24,25,26)
InChIKey
QELKPCHCXREHAE-UHFFFAOYSA-N
Compound name
4-[6-amino-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

356.13855 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.14583 191.5
[M+Na]+ 379.12777 200.8
[M-H]- 355.13127 193.9
[M+NH4]+ 374.17237 196.5
[M+K]+ 395.10171 194.1
[M+H-H2O]+ 339.13581 172.3
[M+HCOO]- 401.13675 201.9
[M+CH3COO]- 415.15240 195.5
[M+Na-2H]- 377.11322 190.4
[M]+ 356.13800 182.3
[M]- 356.13910 182.3
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