CID 486377

4-({4-amino-6-[(2,4-dichloro-6-methylphenyl)amino]pyrimidin-2-yl}amino)benzenecarbonitrile

Structural Information

Molecular Formula
C18H14Cl2N6
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC(=C2)N)NC3=CC=C(C=C3)C#N)Cl)Cl
InChI
InChI=1S/C18H14Cl2N6/c1-10-6-12(19)7-14(20)17(10)25-16-8-15(22)24-18(26-16)23-13-4-2-11(9-21)3-5-13/h2-8H,1H3,(H4,22,23,24,25,26)
InChIKey
CNXDTXIDQCEDKC-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2,4-dichloro-6-methylanilino)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

384.0657 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.07298 195.2
[M+Na]+ 407.05492 206.6
[M-H]- 383.05842 198.8
[M+NH4]+ 402.09952 203.1
[M+K]+ 423.02886 197.1
[M+H-H2O]+ 367.06296 179.2
[M+HCOO]- 429.06390 205.7
[M+CH3COO]- 443.07955 202.3
[M+Na-2H]- 405.04037 196.7
[M]+ 384.06515 191.1
[M]- 384.06625 191.1
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.