CID 486376

4-[[4-amino-6-(2,6-dimethylanilino)pyrimidin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C19H18N6
SMILES
CC1=C(C(=CC=C1)C)NC2=NC(=NC(=C2)N)NC3=CC=C(C=C3)C#N
InChI
InChI=1S/C19H18N6/c1-12-4-3-5-13(2)18(12)24-17-10-16(21)23-19(25-17)22-15-8-6-14(11-20)7-9-15/h3-10H,1-2H3,(H4,21,22,23,24,25)
InChIKey
KJAFIPHGCOZLRG-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2,6-dimethylanilino)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.1593 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.16658 185.2
[M+Na]+ 353.14852 194.3
[M-H]- 329.15202 189.5
[M+NH4]+ 348.19312 193.5
[M+K]+ 369.12246 186.7
[M+H-H2O]+ 313.15656 167.7
[M+HCOO]- 375.15750 204.1
[M+CH3COO]- 389.17315 192.8
[M+Na-2H]- 351.13397 188.4
[M]+ 330.15875 177.5
[M]- 330.15985 177.5
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.