CID 10072851

5-(4-phenoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-2,4,6(2h,3h)-trione

Structural Information

Molecular Formula
C24H22N6O4
SMILES
C1CN(CCN1C2=NC=CC=N2)C3(C(=O)NC(=O)NC3=O)C4=CC=C(C=C4)OC5=CC=CC=C5
InChI
InChI=1S/C24H22N6O4/c31-20-24(21(32)28-23(33)27-20,30-15-13-29(14-16-30)22-25-11-4-12-26-22)17-7-9-19(10-8-17)34-18-5-2-1-3-6-18/h1-12H,13-16H2,(H2,27,28,31,32,33)
InChIKey
FMKQJGOROFNCGM-UHFFFAOYSA-N
Compound name
5-(4-phenoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

458.17026 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.17754 214.2
[M+Na]+ 481.15948 218.5
[M-H]- 457.16298 218.0
[M+NH4]+ 476.20408 212.6
[M+K]+ 497.13342 209.7
[M+H-H2O]+ 441.16752 197.7
[M+HCOO]- 503.16846 219.6
[M+CH3COO]- 517.18411 217.4
[M+Na-2H]- 479.14493 214.7
[M]+ 458.16971 204.9
[M]- 458.17081 204.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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