(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione

C19H15BrN2O5 — CID 21377676

IUPAC(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)c(Br)cc1O
InChIInChI=1S/C19H15BrN2O5/c1-10-5-3-4-6-14(10)22-18(25)12(17(24)21-19(22)26)7-11-8-16(27-2)15(23)9-13(11)20/h3-9,23H,1-2H3,(H,21,24,26)/b12-7+
InChIKeyZRSHVZDOMLWBGB-KPKJPENVSA-N
MW431.24 g/mol
LogP3.14
Rot. Bonds3

About (5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 21377676) has the molecular formula C19H15BrN2O5 and a molecular weight of 431.24 g/mol. Its IUPAC name is (5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID21377676
Molecular FormulaC19H15BrN2O5
Molecular Weight431.24 g/mol
Exact Mass430.02
IUPAC Name(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)c(Br)cc1O
InChIInChI=1S/C19H15BrN2O5/c1-10-5-3-4-6-14(10)22-18(25)12(17(24)21-19(22)26)7-11-8-16(27-2)15(23)9-13(11)20/h3-9,23H,1-2H3,(H,21,24,26)/b12-7+
InChIKeyZRSHVZDOMLWBGB-KPKJPENVSA-N
XLogP3.14
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.24
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 126239650
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 5347588
(5E)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377687
(5E)-5-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377689
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2288321
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126239787
1-(2-methoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1353274
5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6821678
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrate
CID 18528969
(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377821
(5E)-5-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377886
(2R)-2-[2-methoxy-6-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126250611

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 21377676) is (5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione is COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)c(Br)cc1O.
What is the InChIKey of (5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is ZRSHVZDOMLWBGB-KPKJPENVSA-N. The full InChI is InChI=1S/C19H15BrN2O5/c1-10-5-3-4-6-14(10)22-18(25)12(17(24)21-19(22)26)7-11-8-16(27-2)15(23)9-13(11)20/h3-9,23H,1-2H3,(H,21,24,26)/b12-7+.
What are the key properties of (5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 431.24 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 21377676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).