(5Z)-1-(2,4-dimethoxyphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione

C21H18N2O8 — CID 126100695

IUPAC(5Z)-1-(2,4-dimethoxyphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)/C(=C/c3cc4c(cc3OC)OCO4)C2=O)c(OC)c1
InChIInChI=1S/C21H18N2O8/c1-27-12-4-5-14(16(8-12)29-3)23-20(25)13(19(24)22-21(23)26)6-11-7-17-18(31-10-30-17)9-15(11)28-2/h4-9H,10H2,1-3H3,(H,22,24,26)/b13-6-
InChIKeyDMNVMHANEYDLBQ-MLPAPPSSSA-N
MW426.38 g/mol
LogP2.11
Rot. Bonds5

About (5Z)-1-(2,4-dimethoxyphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(2,4-dimethoxyphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126100695) has the molecular formula C21H18N2O8 and a molecular weight of 426.38 g/mol. Its IUPAC name is (5Z)-1-(2,4-dimethoxyphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-(2,4-dimethoxyphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID126100695
Molecular FormulaC21H18N2O8
Molecular Weight426.38 g/mol
Exact Mass426.11
IUPAC Name(5Z)-1-(2,4-dimethoxyphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)/C(=C/c3cc4c(cc3OC)OCO4)C2=O)c(OC)c1
InChIInChI=1S/C21H18N2O8/c1-27-12-4-5-14(16(8-12)29-3)23-20(25)13(19(24)22-21(23)26)6-11-7-17-18(31-10-30-17)9-15(11)28-2/h4-9H,10H2,1-3H3,(H,22,24,26)/b13-6-
InChIKeyDMNVMHANEYDLBQ-MLPAPPSSSA-N
XLogP2.11
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 52.11
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

1-(2,4-dimethoxyphenyl)-5-[(2-iodophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4022999
(5Z)-1-(4-ethoxyphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126118131
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 5351096
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-1-(2-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1380844
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126255727
(5E)-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 126097412
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2288321
(5E)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2186162
(2R)-2-[2-[(E)-[1-(2,4-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126199953
1-(2,4-dimethoxyphenyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6815224
(5Z)-1-(3-chlorophenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126109914
1-(4-ethylphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1301201

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(2,4-dimethoxyphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-(2,4-dimethoxyphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 126100695) is (5Z)-1-(2,4-dimethoxyphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-(2,4-dimethoxyphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-(2,4-dimethoxyphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione is COc1ccc(N2C(=O)NC(=O)/C(=C/c3cc4c(cc3OC)OCO4)C2=O)c(OC)c1.
What is the InChIKey of (5Z)-1-(2,4-dimethoxyphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is DMNVMHANEYDLBQ-MLPAPPSSSA-N. The full InChI is InChI=1S/C21H18N2O8/c1-27-12-4-5-14(16(8-12)29-3)23-20(25)13(19(24)22-21(23)26)6-11-7-17-18(31-10-30-17)9-15(11)28-2/h4-9H,10H2,1-3H3,(H,22,24,26)/b13-6-.
What are the key properties of (5Z)-1-(2,4-dimethoxyphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-(2,4-dimethoxyphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 426.38 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(2,4-dimethoxyphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126100695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).