CID 5280033

2-pyridinecarbonitrile, 4-[[6-(3,5-dimethylbenzoyl)-3,4-dihydro-5-(1-methylethyl)-2,4-dioxo-1(2h)-pyrimidinyl]methyl]-

Structural Information

Molecular Formula
C23H22N4O3
SMILES
CC1=CC(=CC(=C1)C(=O)C2=C(C(=O)NC(=O)N2CC3=CC(=NC=C3)C#N)C(C)C)C
InChI
InChI=1S/C23H22N4O3/c1-13(2)19-20(21(28)17-8-14(3)7-15(4)9-17)27(23(30)26-22(19)29)12-16-5-6-25-18(10-16)11-24/h5-10,13H,12H2,1-4H3,(H,26,29,30)
InChIKey
HFDFAYYUYVRBML-UHFFFAOYSA-N
Compound name
4-[[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]pyridine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.1692 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.17648 199.4
[M+Na]+ 425.15842 209.8
[M-H]- 401.16192 202.1
[M+NH4]+ 420.20302 204.1
[M+K]+ 441.13236 202.1
[M+H-H2O]+ 385.16646 181.5
[M+HCOO]- 447.16740 211.4
[M+CH3COO]- 461.18305 233.6
[M+Na-2H]- 423.14387 196.6
[M]+ 402.16865 195.7
[M]- 402.16975 195.7
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

No patent data available for this compound.