CID 3059447

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

Structural Information

Molecular Formula
C18H22N6OS
SMILES
CC1=NC=C(C=C1)CC2=CN=C(NC2=O)NCCSCC3=C(NC=N3)C
InChI
InChI=1S/C18H22N6OS/c1-12-3-4-14(8-20-12)7-15-9-21-18(24-17(15)25)19-5-6-26-10-16-13(2)22-11-23-16/h3-4,8-9,11H,5-7,10H2,1-2H3,(H,22,23)(H2,19,21,24,25)
InChIKey
MXPKFPZKAXPPTN-UHFFFAOYSA-N
Compound name
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(6-methylpyridin-3-yl)methyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

370.1576 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.16488 186.7
[M+Na]+ 393.14682 195.8
[M-H]- 369.15032 188.3
[M+NH4]+ 388.19142 193.4
[M+K]+ 409.12076 186.4
[M+H-H2O]+ 353.15486 176.5
[M+HCOO]- 415.15580 198.9
[M+CH3COO]- 429.17145 194.7
[M+Na-2H]- 391.13227 186.6
[M]+ 370.15705 188.1
[M]- 370.15815 188.1
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