CID 5280003

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

Structural Information

Molecular Formula
C21H21N3O3
SMILES
CC1=CC(=CC=C1)C(=O)C2=C(C(=O)NC(=O)N2CC3=CC=NC=C3)C(C)C
InChI
InChI=1S/C21H21N3O3/c1-13(2)17-18(19(25)16-6-4-5-14(3)11-16)24(21(27)23-20(17)26)12-15-7-9-22-10-8-15/h4-11,13H,12H2,1-3H3,(H,23,26,27)
InChIKey
PLZQMOQIJXLRDW-UHFFFAOYSA-N
Compound name
6-(3-methylbenzoyl)-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

363.1583 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.16558 187.1
[M+Na]+ 386.14752 195.8
[M-H]- 362.15102 192.2
[M+NH4]+ 381.19212 194.5
[M+K]+ 402.12146 189.2
[M+H-H2O]+ 346.15556 175.9
[M+HCOO]- 408.15650 203.7
[M+CH3COO]- 422.17215 216.4
[M+Na-2H]- 384.13297 187.7
[M]+ 363.15775 188.3
[M]- 363.15885 188.3
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.