CID 477217

N4-(2-azepan-1-yl-ethyl)-n2-(5,6-dichloro-1h-benzoimidazol-2-yl)-6-methyl-pyrimidine-2,4-diamine

Structural Information

Molecular Formula
C20H25Cl2N7
SMILES
CC1=CC(=NC(=N1)NC2=NC3=CC(=C(C=C3N2)Cl)Cl)NCCN4CCCCCC4
InChI
InChI=1S/C20H25Cl2N7/c1-13-10-18(23-6-9-29-7-4-2-3-5-8-29)27-19(24-13)28-20-25-16-11-14(21)15(22)12-17(16)26-20/h10-12H,2-9H2,1H3,(H3,23,24,25,26,27,28)
InChIKey
NNNDZXOENGGHIK-UHFFFAOYSA-N
Compound name
4-N-[2-(azepan-1-yl)ethyl]-2-N-(5,6-dichloro-1H-benzimidazol-2-yl)-6-methylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.15485 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.16213 202.6
[M+Na]+ 456.14407 211.4
[M-H]- 432.14757 205.5
[M+NH4]+ 451.18867 208.5
[M+K]+ 472.11801 206.6
[M+H-H2O]+ 416.15211 187.2
[M+HCOO]- 478.15305 208.4
[M+CH3COO]- 492.16870 208.8
[M+Na-2H]- 454.12952 203.6
[M]+ 433.15430 199.7
[M]- 433.15540 199.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.