CID 3042440

2-cyclohexylamino-4-n-methylpiperazino-6-chloro-5-methylthiopyrimidine

Structural Information

Molecular Formula
C16H26ClN5S
SMILES
CN1CCN(CC1)C2=C(C(=NC(=N2)NC3CCCCC3)Cl)SC
InChI
InChI=1S/C16H26ClN5S/c1-21-8-10-22(11-9-21)15-13(23-2)14(17)19-16(20-15)18-12-6-4-3-5-7-12/h12H,3-11H2,1-2H3,(H,18,19,20)
InChIKey
RQIGAIGBKIMQBU-UHFFFAOYSA-N
Compound name
4-chloro-N-cyclohexyl-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

355.15976 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.16704 183.8
[M+Na]+ 378.14898 188.6
[M-H]- 354.15248 186.4
[M+NH4]+ 373.19358 192.2
[M+K]+ 394.12292 181.7
[M+H-H2O]+ 338.15702 173.0
[M+HCOO]- 400.15796 186.3
[M+CH3COO]- 414.17361 190.6
[M+Na-2H]- 376.13443 181.8
[M]+ 355.15921 179.5
[M]- 355.16031 179.5
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

patents stripe