CID 3043364

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

Structural Information

Molecular Formula
C20H30ClN5S
SMILES
CC(C)N(CCNC1=C(C(=NC(=N1)N(C)C2=CC=CC=C2)Cl)SC)C(C)C
InChI
InChI=1S/C20H30ClN5S/c1-14(2)26(15(3)4)13-12-22-19-17(27-6)18(21)23-20(24-19)25(5)16-10-8-7-9-11-16/h7-11,14-15H,12-13H2,1-6H3,(H,22,23,24)
InChIKey
TVBATKVZHLJITJ-UHFFFAOYSA-N
Compound name
6-chloro-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

407.19104 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.19832 198.7
[M+Na]+ 430.18026 210.0
[M+NH4]+ 425.22486 205.7
[M+K]+ 446.15420 201.0
[M-H]- 406.18376 204.0
[M+Na-2H]- 428.16571 205.7
[M]+ 407.19049 202.5
[M]- 407.19159 202.5
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.

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No patent data available for this compound.