CID 479092

2,4-diamino-5-[3-(4-n-acetaminophenyl)sulfonaminoethoxy-4-bromo-5-methoxybenzyl]pyrimidine

Structural Information

Molecular Formula
C22H25BrN6O5S
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NCCOC2=CC(=CC(=C2Br)OC)CC3=CN=C(N=C3N)N
InChI
InChI=1S/C22H25BrN6O5S/c1-13(30)28-16-3-5-17(6-4-16)35(31,32)27-7-8-34-19-11-14(10-18(33-2)20(19)23)9-15-12-26-22(25)29-21(15)24/h3-6,10-12,27H,7-9H2,1-2H3,(H,28,30)(H4,24,25,26,29)
InChIKey
BCCCPAASGVHCEO-UHFFFAOYSA-N
Compound name
N-[4-[2-[2-bromo-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenoxy]ethylsulfamoyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.07904 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.08632 207.8
[M+Na]+ 587.06826 214.8
[M-H]- 563.07176 215.9
[M+NH4]+ 582.11286 211.9
[M+K]+ 603.04220 201.3
[M+H-H2O]+ 547.07630 201.6
[M+HCOO]- 609.07724 221.8
[M+CH3COO]- 623.09289 252.7
[M+Na-2H]- 585.05371 211.5
[M]+ 564.07849 228.7
[M]- 564.07959 228.7
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.