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

C21H20N2O7 — CID 1353274

IUPAC1-(2-methoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(OC)c(OC)cc1C=C1C(=O)NC(=O)N(c2ccccc2OC)C1=O
InChIInChI=1S/C21H20N2O7/c1-27-15-8-6-5-7-14(15)23-20(25)13(19(24)22-21(23)26)9-12-10-17(29-3)18(30-4)11-16(12)28-2/h5-11H,1-4H3,(H,22,24,26)
InChIKeyYWQKZJSINSQMLH-UHFFFAOYSA-N
MW412.40 g/mol
LogP2.39
Rot. Bonds6

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

1-(2-methoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1353274) has the molecular formula C21H20N2O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1353274
Molecular FormulaC21H20N2O7
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Name1-(2-methoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(OC)c(OC)cc1C=C1C(=O)NC(=O)N(c2ccccc2OC)C1=O
InChIInChI=1S/C21H20N2O7/c1-27-15-8-6-5-7-14(15)23-20(25)13(19(24)22-21(23)26)9-12-10-17(29-3)18(30-4)11-16(12)28-2/h5-11H,1-4H3,(H,22,24,26)
InChIKeyYWQKZJSINSQMLH-UHFFFAOYSA-N
XLogP2.39
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-1-(2-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1380844
(5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-1-(2-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2201859
1-(2-fluorophenyl)-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2898698
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2288321
(5Z)-1-(2-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1068367
1-(4-ethoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1356457
(5E)-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 126097412
(5E)-1-(2-ethoxyphenyl)-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126251962
(5Z)-1-(2-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 171982130
1-(2,4-dimethoxyphenyl)-5-[(2-iodophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4022999
(5E)-5-[[4-(diethylamino)phenyl]methylidene]-1-(2-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1375997
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377676

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(2-methoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 1353274) is 1-(2-methoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(2-methoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(2-methoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is COc1cc(OC)c(OC)cc1C=C1C(=O)NC(=O)N(c2ccccc2OC)C1=O.
What is the InChIKey of 1-(2-methoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is YWQKZJSINSQMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O7/c1-27-15-8-6-5-7-14(15)23-20(25)13(19(24)22-21(23)26)9-12-10-17(29-3)18(30-4)11-16(12)28-2/h5-11H,1-4H3,(H,22,24,26).
What are the key properties of 1-(2-methoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
1-(2-methoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 412.40 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1353274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).