CID 3087820

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

Structural Information

Molecular Formula
C18H21N5OS
SMILES
CC1=C(N=CN1)CSCCNC2=NC=C(C(=O)N2)CC3=CC=CC=C3
InChI
InChI=1S/C18H21N5OS/c1-13-16(22-12-21-13)11-25-8-7-19-18-20-10-15(17(24)23-18)9-14-5-3-2-4-6-14/h2-6,10,12H,7-9,11H2,1H3,(H,21,22)(H2,19,20,23,24)
InChIKey
FQQDXHKLSCJYPS-UHFFFAOYSA-N
Compound name
5-benzyl-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

355.14667 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.153946 181.5
[M+Na]+ 378.135888 189.7
[M-H]- 354.139394 184.0
[M+NH4]+ 373.180493 189.9
[M+K]+ 394.109828 180.7
[M+H-H2O]+ 338.143930 171.6
[M+HCOO]- 400.144871 195.2
[M+CH3COO]- 414.160521 190.0
[M+Na-2H]- 376.121336 182.3
[M]+ 355.14612142 182.1
[M]- 355.14721858 182.1
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