CID 3042448

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

Structural Information

Molecular Formula
C17H22ClN5OS
SMILES
CN1CCN(CC1)C2=C(C(=NC(=N2)NC3=CC=C(C=C3)OC)Cl)SC
InChI
InChI=1S/C17H22ClN5OS/c1-22-8-10-23(11-9-22)16-14(25-3)15(18)20-17(21-16)19-12-4-6-13(24-2)7-5-12/h4-7H,8-11H2,1-3H3,(H,19,20,21)
InChIKey
GLMUUBRYXYZVSZ-UHFFFAOYSA-N
Compound name
4-chloro-N-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.12335 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.13063 187.8
[M+Na]+ 402.11257 195.9
[M-H]- 378.11607 191.8
[M+NH4]+ 397.15717 195.6
[M+K]+ 418.08651 188.4
[M+H-H2O]+ 362.12061 177.0
[M+HCOO]- 424.12155 194.4
[M+CH3COO]- 438.13720 195.9
[M+Na-2H]- 400.09802 187.7
[M]+ 379.12280 189.7
[M]- 379.12390 189.7
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.