CID 3048908

4(1h)-pyrimidinone, 2-((2-(((5-methyl-1h-imidazol-4-yl)methyl)thio)ethyl)amino)-5-(3-pyridinylmethyl)-, trihydrochloride

Structural Information

Molecular Formula
C17H20N6OS
SMILES
CC1=C(N=CN1)CSCCNC2=NC=C(C(=O)N2)CC3=CN=CC=C3
InChI
InChI=1S/C17H20N6OS/c1-12-15(22-11-21-12)10-25-6-5-19-17-20-9-14(16(24)23-17)7-13-3-2-4-18-8-13/h2-4,8-9,11H,5-7,10H2,1H3,(H,21,22)(H2,19,20,23,24)
InChIKey
CORCSBUUHIYAOL-UHFFFAOYSA-N
Compound name
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

356.14194 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.14922 181.2
[M+Na]+ 379.13116 189.9
[M-H]- 355.13466 182.6
[M+NH4]+ 374.17576 188.2
[M+K]+ 395.10510 180.8
[M+H-H2O]+ 339.13920 170.9
[M+HCOO]- 401.14014 193.8
[M+CH3COO]- 415.15579 189.3
[M+Na-2H]- 377.11661 182.4
[M]+ 356.14139 181.9
[M]- 356.14249 181.9
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