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]+ 330.151376 176.8
[M+Na]+ 352.133318 184.1
[M-H]- 328.136824 177.3
[M+NH4]+ 347.177923 187.0
[M+K]+ 368.107258 177.4
[M+H-H2O]+ 312.141360 167.2
[M+HCOO]- 374.142301 182.7
[M+CH3COO]- 388.157951 210.7
[M+Na-2H]- 350.118766 176.0
[M]+ 329.14355142 178.3
[M]- 329.14464858 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.