CID 3046310

2-pyrimidinamine, 5-bromo-4-chloro-n-methyl-n-(4-methylphenyl)-6-(4-methyl-1-piperazinyl)-

Structural Information

Molecular Formula
C17H21BrClN5
SMILES
CC1=CC=C(C=C1)N(C)C2=NC(=C(C(=N2)Cl)Br)N3CCN(CC3)C
InChI
InChI=1S/C17H21BrClN5/c1-12-4-6-13(7-5-12)23(3)17-20-15(19)14(18)16(21-17)24-10-8-22(2)9-11-24/h4-7H,8-11H2,1-3H3
InChIKey
FIOFOLHZHKPHHD-UHFFFAOYSA-N
Compound name
5-bromo-4-chloro-N-methyl-N-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.0669 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.07418 185.1
[M+Na]+ 432.05612 195.8
[M-H]- 408.05962 192.6
[M+NH4]+ 427.10072 195.8
[M+K]+ 448.03006 182.0
[M+H-H2O]+ 392.06416 180.4
[M+HCOO]- 454.06510 194.9
[M+CH3COO]- 468.08075 195.8
[M+Na-2H]- 430.04157 188.1
[M]+ 409.06635 203.5
[M]- 409.06745 203.5
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.

Patent stripe

No patent data available for this compound.