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

3
Patents

371.1416 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.148876 185.1
[M+Na]+ 394.130818 193.3
[M-H]- 370.134324 186.6
[M+NH4]+ 389.175423 192.2
[M+K]+ 410.104758 184.2
[M+H-H2O]+ 354.138860 175.6
[M+HCOO]- 416.139801 197.4
[M+CH3COO]- 430.155451 193.0
[M+Na-2H]- 392.116266 185.0
[M]+ 371.14105142 185.7
[M]- 371.14214858 185.7
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