CID 486395

Chembl72528

Structural Information

Molecular Formula
C20H16N6O
SMILES
CC1=CC(=CC(=C1OC2=NC(=NC=C2N)NC3=CC=C(C=C3)C#N)C)C#N
InChI
InChI=1S/C20H16N6O/c1-12-7-15(10-22)8-13(2)18(12)27-19-17(23)11-24-20(26-19)25-16-5-3-14(9-21)4-6-16/h3-8,11H,23H2,1-2H3,(H,24,25,26)
InChIKey
BNBHRFGMJAMOPS-UHFFFAOYSA-N
Compound name
4-[5-amino-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

49
Patents

356.13855 Da
Monoisotopic Mass

3.4
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