CID 5279995

6-(3,5-dimethylphenoxy)-5-isopropyl-1-(4-pyridylmethyl)pyrimidine-2,4-dione

Structural Information

Molecular Formula
C21H23N3O3
SMILES
CC1=CC(=CC(=C1)OC2=C(C(=O)NC(=O)N2CC3=CC=NC=C3)C(C)C)C
InChI
InChI=1S/C21H23N3O3/c1-13(2)18-19(25)23-21(26)24(12-16-5-7-22-8-6-16)20(18)27-17-10-14(3)9-15(4)11-17/h5-11,13H,12H2,1-4H3,(H,23,25,26)
InChIKey
BXGSMCPQVWWYJR-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenoxy)-5-propan-2-yl-1-(pyridin-4-ylmethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.17395 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.18123 189.4
[M+Na]+ 388.16317 199.0
[M-H]- 364.16667 194.7
[M+NH4]+ 383.20777 197.2
[M+K]+ 404.13711 192.5
[M+H-H2O]+ 348.17121 178.1
[M+HCOO]- 410.17215 206.7
[M+CH3COO]- 424.18780 217.5
[M+Na-2H]- 386.14862 190.1
[M]+ 365.17340 192.3
[M]- 365.17450 192.3
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

No patent data available for this compound.