CID 3053705

4(1h)-pyrimidinone, 5-((3-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(=CC=C3)O
InChI
InChI=1S/C18H21N5O2S/c1-12-16(22-11-21-12)10-26-6-5-19-18-20-9-14(17(25)23-18)7-13-3-2-4-15(24)8-13/h2-4,8-9,11,24H,5-7,10H2,1H3,(H,21,22)(H2,19,20,23,25)
InChIKey
IFZHMRHSGJDOKN-UHFFFAOYSA-N
Compound name
5-[(3-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

4
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 185.1
[M+Na]+ 394.13082 193.3
[M-H]- 370.13432 186.6
[M+NH4]+ 389.17542 192.2
[M+K]+ 410.10476 184.2
[M+H-H2O]+ 354.13886 175.6
[M+HCOO]- 416.13980 197.4
[M+CH3COO]- 430.15545 193.0
[M+Na-2H]- 392.11627 185.0
[M]+ 371.14105 185.7
[M]- 371.14215 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