CID 479091

2,4-diamino-5-[3-(4-aminophenyl)sulfonaminoethoxy-4-methoxybenzyl]pyrimidine

Structural Information

Molecular Formula
C20H24N6O4S
SMILES
COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OCCNS(=O)(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C20H24N6O4S/c1-29-17-7-2-13(10-14-12-24-20(23)26-19(14)22)11-18(17)30-9-8-25-31(27,28)16-5-3-15(21)4-6-16/h2-7,11-12,25H,8-10,21H2,1H3,(H4,22,23,24,26)
InChIKey
RPUKNPRIDBJRNY-UHFFFAOYSA-N
Compound name
4-amino-N-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]ethyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

444.158 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.16528 201.9
[M+Na]+ 467.14722 208.0
[M-H]- 443.15072 207.9
[M+NH4]+ 462.19182 206.6
[M+K]+ 483.12116 201.8
[M+H-H2O]+ 427.15526 190.8
[M+HCOO]- 489.15620 219.2
[M+CH3COO]- 503.17185 238.0
[M+Na-2H]- 465.13267 205.2
[M]+ 444.15745 203.2
[M]- 444.15855 203.2
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.