CID 3053707

4(1h)-pyrimidinone, 5-((4-hydroxyphenyl)methyl)-2-((2-(((5-methyl-1h-imidazol-4-yl)methyl)thio)ethyl)amino)-, dihydrochloride

Structural Information

Molecular Formula
C18H21N5O2S
SMILES
CC1=C(N=CN1)CSCCNC2=NC=C(C(=O)N2)CC3=CC=C(C=C3)O
InChI
InChI=1S/C18H21N5O2S/c1-12-16(22-11-21-12)10-26-7-6-19-18-20-9-14(17(25)23-18)8-13-2-4-15(24)5-3-13/h2-5,9,11,24H,6-8,10H2,1H3,(H,21,22)(H2,19,20,23,25)
InChIKey
YHQNYDDUQJXKIO-UHFFFAOYSA-N
Compound name
5-[(4-hydroxyphenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

371.1416 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.14888 187.3
[M+Na]+ 394.13082 199.5
[M+NH4]+ 389.17542 192.0
[M+K]+ 410.10476 193.0
[M-H]- 370.13432 189.8
[M+Na-2H]- 392.11627 193.6
[M]+ 371.14105 189.9
[M]- 371.14215 189.9
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