CID 3046305

4-pyrimidinamine, 5-bromo-6-chloro-n-(1-methylethyl)-2-(4-methyl-1-piperazinyl)-, monohydrochloride, hydrate

Structural Information

Molecular Formula
C12H19BrClN5
SMILES
CC(C)NC1=C(C(=NC(=N1)N2CCN(CC2)C)Cl)Br
InChI
InChI=1S/C12H19BrClN5/c1-8(2)15-11-9(13)10(14)16-12(17-11)19-6-4-18(3)5-7-19/h8H,4-7H2,1-3H3,(H,15,16,17)
InChIKey
VVOIXIDITDXJHG-UHFFFAOYSA-N
Compound name
5-bromo-6-chloro-2-(4-methylpiperazin-1-yl)-N-propan-2-ylpyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

347.05124 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.05852 168.6
[M+Na]+ 370.04046 179.3
[M-H]- 346.04396 172.1
[M+NH4]+ 365.08506 181.4
[M+K]+ 386.01440 165.7
[M+H-H2O]+ 330.04850 165.5
[M+HCOO]- 392.04944 177.5
[M+CH3COO]- 406.06509 210.6
[M+Na-2H]- 368.02591 172.1
[M]+ 347.05069 185.6
[M]- 347.05179 185.6
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

patents stripe