CID 3043680

2,4-pyrimidinediamine, n(sup 4)-(2-(bis(1-methylethyl)amino)ethyl)-6-((2-(dimethylamino)ethoxy)methyl)-n(sup 2)-methyl-5-(methylthio)-n(sup 2)-phenyl-, dihydrobromide

Structural Information

Molecular Formula
C25H42N6OS
SMILES
CC(C)N(CCNC1=NC(=NC(=C1SC)COCCN(C)C)N(C)C2=CC=CC=C2)C(C)C
InChI
InChI=1S/C25H42N6OS/c1-19(2)31(20(3)4)15-14-26-24-23(33-8)22(18-32-17-16-29(5)6)27-25(28-24)30(7)21-12-10-9-11-13-21/h9-13,19-20H,14-18H2,1-8H3,(H,26,27,28)
InChIKey
ADMZSXCNRSTCCM-UHFFFAOYSA-N
Compound name
6-[2-(dimethylamino)ethoxymethyl]-4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-methyl-5-methylsulfanyl-2-N-phenylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.3141 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.32138 220.9
[M+Na]+ 497.30332 221.5
[M-H]- 473.30682 227.4
[M+NH4]+ 492.34792 227.2
[M+K]+ 513.27726 219.6
[M+H-H2O]+ 457.31136 208.5
[M+HCOO]- 519.31230 237.1
[M+CH3COO]- 533.32795 260.0
[M+Na-2H]- 495.28877 217.5
[M]+ 474.31355 229.1
[M]- 474.31465 229.1
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.