5-acetyl-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione

C15H16N2O7 — CID 3277901

IUPAC5-acetyl-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(N2C(=O)NC(=O)C(C(C)=O)C2=O)cc(OC)c1OC
InChIInChI=1S/C15H16N2O7/c1-7(18)11-13(19)16-15(21)17(14(11)20)8-5-9(22-2)12(24-4)10(6-8)23-3/h5-6,11H,1-4H3,(H,16,19,21)
InChIKeyJLZYCIXGOBWGDV-UHFFFAOYSA-N
MW336.30 g/mol
LogP0.50
Rot. Bonds5

About 5-acetyl-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione

5-acetyl-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 3277901) has the molecular formula C15H16N2O7 and a molecular weight of 336.30 g/mol. Its IUPAC name is 5-acetyl-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-acetyl-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID3277901
Molecular FormulaC15H16N2O7
Molecular Weight336.30 g/mol
Exact Mass336.10
IUPAC Name5-acetyl-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(N2C(=O)NC(=O)C(C(C)=O)C2=O)cc(OC)c1OC
InChIInChI=1S/C15H16N2O7/c1-7(18)11-13(19)16-15(21)17(14(11)20)8-5-9(22-2)12(24-4)10(6-8)23-3/h5-6,11H,1-4H3,(H,16,19,21)
InChIKeyJLZYCIXGOBWGDV-UHFFFAOYSA-N
XLogP0.50
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-3-yl]acetamide
CID 131974418
1-[(3R)-2,5-dioxo-1-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 40961274
5,6-dichloro-2-(3,4,5-trimethoxyphenyl)isoindole-1,3-dione
CID 53231891
1-(4-fluoro-3-methoxyphenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione
CID 114841220
5-acetyl-4-methylidene-6-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one
CID 3637129
2-[(2E,5R)-4-oxo-2-[(E)-1-(3,4,5-trimethoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 172919382
(3S,4R)-3-(chloromethyl)-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 162667268
5-acetyl-1,3-diazinane-2,4,6-trione
CID 598441
1-(3-chloro-4-methoxyphenyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 115946400
[2,5-bis(3,4,5-trimethoxyphenyl)cyclopentyl] acetate
CID 19887993
1-(3,4,5-trimethoxyphenyl)piperazine;hydrobromide
CID 12899422
5-[(2-phenylpyrimidin-5-yl)methylidene]-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1343883

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-acetyl-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 3277901) is 5-acetyl-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-acetyl-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-acetyl-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione is COc1cc(N2C(=O)NC(=O)C(C(C)=O)C2=O)cc(OC)c1OC.
What is the InChIKey of 5-acetyl-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is JLZYCIXGOBWGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O7/c1-7(18)11-13(19)16-15(21)17(14(11)20)8-5-9(22-2)12(24-4)10(6-8)23-3/h5-6,11H,1-4H3,(H,16,19,21).
What are the key properties of 5-acetyl-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione?
5-acetyl-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 336.30 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3277901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).