1-(2,5-dimethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C22H22N2O8 — CID 3754232

IUPAC1-(2,5-dimethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3cc(OC)c(OC)c(OC)c3)C2=O)c1
InChIInChI=1S/C22H22N2O8/c1-28-13-6-7-16(29-2)15(11-13)24-21(26)14(20(25)23-22(24)27)8-12-9-17(30-3)19(32-5)18(10-12)31-4/h6-11H,1-5H3,(H,23,25,27)
InChIKeyVUUXLMLPFJRGLR-UHFFFAOYSA-N
MW442.42 g/mol
LogP2.40
Rot. Bonds7

About 1-(2,5-dimethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

1-(2,5-dimethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3754232) has the molecular formula C22H22N2O8 and a molecular weight of 442.42 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID3754232
Molecular FormulaC22H22N2O8
Molecular Weight442.42 g/mol
Exact Mass442.14
IUPAC Name1-(2,5-dimethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3cc(OC)c(OC)c(OC)c3)C2=O)c1
InChIInChI=1S/C22H22N2O8/c1-28-13-6-7-16(29-2)15(11-13)24-21(26)14(20(25)23-22(24)27)8-12-9-17(30-3)19(32-5)18(10-12)31-4/h6-11H,1-5H3,(H,23,25,27)
InChIKeyVUUXLMLPFJRGLR-UHFFFAOYSA-N
XLogP2.40
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 5351096
(5E)-1-(2-methoxyphenyl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 126177948
1-(2,5-dimethoxyphenyl)-5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3848465
1-(2,4-dimethoxyphenyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6815224
5-[(3,4-dimethoxyphenyl)methylidene]-1-(3-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1356548
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 41375966
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-1-(2-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1380844
(5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 124531972
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1362084
1-(4-butan-2-ylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5156401
5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 3338687
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5442514

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 3754232) is 1-(2,5-dimethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3cc(OC)c(OC)c(OC)c3)C2=O)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is VUUXLMLPFJRGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O8/c1-28-13-6-7-16(29-2)15(11-13)24-21(26)14(20(25)23-22(24)27)8-12-9-17(30-3)19(32-5)18(10-12)31-4/h6-11H,1-5H3,(H,23,25,27).
What are the key properties of 1-(2,5-dimethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
1-(2,5-dimethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 442.42 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3754232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).