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

C20H18N2O6 — CID 6804288

IUPAC1-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C=C2C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc(OC)c1O
InChIInChI=1S/C20H18N2O6/c1-27-15-9-13(10-16(28-2)17(15)23)8-14-18(24)21-20(26)22(19(14)25)11-12-6-4-3-5-7-12/h3-10,23H,11H2,1-2H3,(H,21,24,26)
InChIKeyGZMMPGHCJOUBIP-UHFFFAOYSA-N
MW382.37 g/mol
LogP2.07
Rot. Bonds5

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

1-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 6804288) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is 1-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID6804288
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name1-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C=C2C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc(OC)c1O
InChIInChI=1S/C20H18N2O6/c1-27-15-9-13(10-16(28-2)17(15)23)8-14-18(24)21-20(26)22(19(14)25)11-12-6-4-3-5-7-12/h3-10,23H,11H2,1-2H3,(H,21,24,26)
InChIKeyGZMMPGHCJOUBIP-UHFFFAOYSA-N
XLogP2.07
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-1-benzyl-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1345490
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 5291603
(5E)-3-benzyl-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126207442
(5E)-1-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2247759
1-benzyl-5-[[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2924625
(5E)-1-benzyl-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1331298
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 5291604
[4-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 2935346
(5E)-3-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1214175
3-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2871396
(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 5291209
1-(4-chlorophenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6737882

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 6804288) is 1-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is COc1cc(C=C2C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc(OC)c1O.
What is the InChIKey of 1-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is GZMMPGHCJOUBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-27-15-9-13(10-16(28-2)17(15)23)8-14-18(24)21-20(26)22(19(14)25)11-12-6-4-3-5-7-12/h3-10,23H,11H2,1-2H3,(H,21,24,26).
What are the key properties of 1-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
1-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 382.37 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6804288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).