CID 3043436

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

Structural Information

Molecular Formula
C21H33N5OS
SMILES
CC(C)N(CCNC1=C(C(=NC(=N1)N(C)C2=CC=CC=C2)OC)SC)C(C)C
InChI
InChI=1S/C21H33N5OS/c1-15(2)26(16(3)4)14-13-22-19-18(28-7)20(27-6)24-21(23-19)25(5)17-11-9-8-10-12-17/h8-12,15-16H,13-14H2,1-7H3,(H,22,23,24)
InChIKey
CUDVFMRMTXRIGP-UHFFFAOYSA-N
Compound name
4-N-[2-[di(propan-2-yl)amino]ethyl]-6-methoxy-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

403.24057 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.24785 200.1
[M+Na]+ 426.22979 203.4
[M-H]- 402.23329 206.2
[M+NH4]+ 421.27439 209.3
[M+K]+ 442.20373 200.7
[M+H-H2O]+ 386.23783 189.0
[M+HCOO]- 448.23877 216.3
[M+CH3COO]- 462.25442 240.3
[M+Na-2H]- 424.21524 198.4
[M]+ 403.24002 206.5
[M]- 403.24112 206.5
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.