CID 3043434

2,4-pyrimidinediamine, n(sup 4)-(2-(bis(1-methylethyl)amino)ethyl)-6-chloro-n(sup 2)-(4-chlorophenyl)-n(sup 2)-methyl-5-(methylthio)-, monohydrobromide

Structural Information

Molecular Formula
C20H29Cl2N5S
SMILES
CC(C)N(CCNC1=C(C(=NC(=N1)N(C)C2=CC=C(C=C2)Cl)Cl)SC)C(C)C
InChI
InChI=1S/C20H29Cl2N5S/c1-13(2)27(14(3)4)12-11-23-19-17(28-6)18(22)24-20(25-19)26(5)16-9-7-15(21)8-10-16/h7-10,13-14H,11-12H2,1-6H3,(H,23,24,25)
InChIKey
QNBHNPHHJLKRJH-UHFFFAOYSA-N
Compound name
6-chloro-2-N-(4-chlorophenyl)-4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.15207 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.15935 206.7
[M+Na]+ 464.14129 218.8
[M+NH4]+ 459.18589 213.8
[M+K]+ 480.11523 209.2
[M-H]- 440.14479 211.8
[M+Na-2H]- 462.12674 213.1
[M]+ 441.15152 210.9
[M]- 441.15262 210.9
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.