5-(1,4-dioxo-1,4-diphenylbutan-2-yl)-1,3-diazinane-2,4,6-trione

C20H16N2O5 — CID 24882062

IUPAC5-(1,4-dioxo-1,4-diphenylbutan-2-yl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(C(CC(=O)c2ccccc2)C(=O)c2ccccc2)C(=O)N1
InChIInChI=1S/C20H16N2O5/c23-15(12-7-3-1-4-8-12)11-14(17(24)13-9-5-2-6-10-13)16-18(25)21-20(27)22-19(16)26/h1-10,14,16H,11H2,(H2,21,22,25,26,27)
InChIKeyJXIUNCIIFPMYBY-UHFFFAOYSA-N
MW364.36 g/mol
LogP1.74
Rot. Bonds6

About 5-(1,4-dioxo-1,4-diphenylbutan-2-yl)-1,3-diazinane-2,4,6-trione

5-(1,4-dioxo-1,4-diphenylbutan-2-yl)-1,3-diazinane-2,4,6-trione (PubChem CID 24882062) has the molecular formula C20H16N2O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is 5-(1,4-dioxo-1,4-diphenylbutan-2-yl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(1,4-dioxo-1,4-diphenylbutan-2-yl)-1,3-diazinane-2,4,6-trione
PubChem CID24882062
Molecular FormulaC20H16N2O5
Molecular Weight364.36 g/mol
Exact Mass364.11
IUPAC Name5-(1,4-dioxo-1,4-diphenylbutan-2-yl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(C(CC(=O)c2ccccc2)C(=O)c2ccccc2)C(=O)N1
InChIInChI=1S/C20H16N2O5/c23-15(12-7-3-1-4-8-12)11-14(17(24)13-9-5-2-6-10-13)16-18(25)21-20(27)22-19(16)26/h1-10,14,16H,11H2,(H2,21,22,25,26,27)
InChIKeyJXIUNCIIFPMYBY-UHFFFAOYSA-N
XLogP1.74
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(1,4-dioxo-1,4-diphenylbutan-2-yl)pyrazolidine-3,5-dione
CID 24881984
5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 24881173
6-amino-5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-5H-pyrimidine-2,4-dione
CID 44613002
2-(3-amino-5-oxo-4H-1,2-oxazol-4-yl)-1,4-diphenylbutane-1,4-dione
CID 44614778
5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 24882235
5-phenacylimidazolidine-2,4-dione
CID 15716927
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
5-[phenyl-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione
CID 2042273
2-bromo-1,3,5-triphenylpentane-1,5-dione
CID 13250146
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
5-[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3834503
(2S,3S)-2-hydroxy-3-methyl-1,5-diphenylpentane-1,5-dione
CID 10802844

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dioxo-1,4-diphenylbutan-2-yl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(1,4-dioxo-1,4-diphenylbutan-2-yl)-1,3-diazinane-2,4,6-trione (CID 24882062) is 5-(1,4-dioxo-1,4-diphenylbutan-2-yl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(1,4-dioxo-1,4-diphenylbutan-2-yl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(1,4-dioxo-1,4-diphenylbutan-2-yl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(C(CC(=O)c2ccccc2)C(=O)c2ccccc2)C(=O)N1.
What is the InChIKey of 5-(1,4-dioxo-1,4-diphenylbutan-2-yl)-1,3-diazinane-2,4,6-trione?
The InChIKey is JXIUNCIIFPMYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5/c23-15(12-7-3-1-4-8-12)11-14(17(24)13-9-5-2-6-10-13)16-18(25)21-20(27)22-19(16)26/h1-10,14,16H,11H2,(H2,21,22,25,26,27).
What are the key properties of 5-(1,4-dioxo-1,4-diphenylbutan-2-yl)-1,3-diazinane-2,4,6-trione?
5-(1,4-dioxo-1,4-diphenylbutan-2-yl)-1,3-diazinane-2,4,6-trione has a molecular weight of 364.36 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dioxo-1,4-diphenylbutan-2-yl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 24882062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).