CID 3047303

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

Structural Information

Molecular Formula
C18H20ClN5OS
SMILES
CC1=C(N=CN1)CSCCNC2=NC=C(C(=O)N2)CC3=CC(=CC=C3)Cl
InChI
InChI=1S/C18H20ClN5OS/c1-12-16(23-11-22-12)10-26-6-5-20-18-21-9-14(17(25)24-18)7-13-3-2-4-15(19)8-13/h2-4,8-9,11H,5-7,10H2,1H3,(H,22,23)(H2,20,21,24,25)
InChIKey
OFXHMXUEFVAZRT-UHFFFAOYSA-N
Compound name
5-[(3-chlorophenyl)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

5
Patents

389.1077 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.11498 188.1
[M+Na]+ 412.09692 197.5
[M-H]- 388.10042 190.7
[M+NH4]+ 407.14152 196.1
[M+K]+ 428.07086 187.4
[M+H-H2O]+ 372.10496 178.5
[M+HCOO]- 434.10590 196.9
[M+CH3COO]- 448.12155 196.3
[M+Na-2H]- 410.08237 187.6
[M]+ 389.10715 190.9
[M]- 389.10825 190.9
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