CID 486378

4-({4-amino-6-[(4-chloro-2,6-dimethylphenyl)amino]pyrimidin-2-yl}amino)benzenecarbonitrile

Structural Information

Molecular Formula
C19H17ClN6
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC(=C2)N)NC3=CC=C(C=C3)C#N)C)Cl
InChI
InChI=1S/C19H17ClN6/c1-11-7-14(20)8-12(2)18(11)25-17-9-16(22)24-19(26-17)23-15-5-3-13(10-21)4-6-15/h3-9H,1-2H3,(H4,22,23,24,25,26)
InChIKey
XSTMCAJBERKHMB-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(4-chloro-2,6-dimethylanilino)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.12033 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.12761 193.4
[M+Na]+ 387.10955 204.0
[M-H]- 363.11305 197.7
[M+NH4]+ 382.15415 201.5
[M+K]+ 403.08349 195.2
[M+H-H2O]+ 347.11759 176.6
[M+HCOO]- 409.11853 208.2
[M+CH3COO]- 423.13418 200.8
[M+Na-2H]- 385.09500 195.2
[M]+ 364.11978 188.2
[M]- 364.12088 188.2
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.