CID 3054541

4(1h)-pyrimidinone, 5-((6-methyl-3-pyridinyl)methyl)-2-((2-((2-thiazolylmethyl)thio)ethyl)amino)-, trihydrochloride

Structural Information

Molecular Formula
C17H19N5OS2
SMILES
CC1=NC=C(C=C1)CC2=CN=C(NC2=O)NCCSCC3=NC=CS3
InChI
InChI=1S/C17H19N5OS2/c1-12-2-3-13(9-20-12)8-14-10-21-17(22-16(14)23)19-4-6-24-11-15-18-5-7-25-15/h2-3,5,7,9-10H,4,6,8,11H2,1H3,(H2,19,21,22,23)
InChIKey
APGFRQGNQKODIO-UHFFFAOYSA-N
Compound name
5-[(6-methylpyridin-3-yl)methyl]-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

373.1031 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.11038 180.6
[M+Na]+ 396.09232 190.4
[M-H]- 372.09582 184.3
[M+NH4]+ 391.13692 189.6
[M+K]+ 412.06626 181.1
[M+H-H2O]+ 356.10036 171.8
[M+HCOO]- 418.10130 191.1
[M+CH3COO]- 432.11695 189.6
[M+Na-2H]- 394.07777 180.7
[M]+ 373.10255 183.6
[M]- 373.10365 183.6
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