CID 3042447

2-pyrimidinamine, n-butyl-4-chloro-6-(4-methyl-1-piperazinyl)-5-(methylthio)-

Structural Information

Molecular Formula
C14H24ClN5S
SMILES
CCCCNC1=NC(=C(C(=N1)Cl)SC)N2CCN(CC2)C
InChI
InChI=1S/C14H24ClN5S/c1-4-5-6-16-14-17-12(15)11(21-3)13(18-14)20-9-7-19(2)8-10-20/h4-10H2,1-3H3,(H,16,17,18)
InChIKey
XDWLWCIDJXYZEU-UHFFFAOYSA-N
Compound name
N-butyl-4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.1441 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.15138 176.8
[M+Na]+ 352.13332 184.1
[M-H]- 328.13682 177.3
[M+NH4]+ 347.17792 187.0
[M+K]+ 368.10726 177.4
[M+H-H2O]+ 312.14136 167.2
[M+HCOO]- 374.14230 182.7
[M+CH3COO]- 388.15795 210.7
[M+Na-2H]- 350.11877 176.0
[M]+ 329.14355 178.3
[M]- 329.14465 178.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.