(5E)-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione

C17H11Br2N3O5 — CID 126236951

IUPAC(5E)-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c(Br)c(Br)c1O
InChIInChI=1S/C17H11Br2N3O5/c1-27-11-6-8(12(18)13(19)14(11)23)5-10-15(24)21-17(26)22(16(10)25)9-3-2-4-20-7-9/h2-7,23H,1H3,(H,21,24,26)/b10-5+
InChIKeyGEOJPVDJLPLXSC-BJMVGYQFSA-N
MW497.10 g/mol
LogP2.99
Rot. Bonds3

About (5E)-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione

(5E)-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione (PubChem CID 126236951) has the molecular formula C17H11Br2N3O5 and a molecular weight of 497.10 g/mol. Its IUPAC name is (5E)-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
PubChem CID126236951
Molecular FormulaC17H11Br2N3O5
Molecular Weight497.10 g/mol
Exact Mass494.91
IUPAC Name(5E)-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c(Br)c(Br)c1O
InChIInChI=1S/C17H11Br2N3O5/c1-27-11-6-8(12(18)13(19)14(11)23)5-10-15(24)21-17(26)22(16(10)25)9-3-2-4-20-7-9/h2-7,23H,1H3,(H,21,24,26)/b10-5+
InChIKeyGEOJPVDJLPLXSC-BJMVGYQFSA-N
XLogP2.99
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.10
LogP ≤ 52.99
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-(3-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2246277
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 5343404
1-(3-bromophenyl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2889621
(5E)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
CID 126246231
(5E)-1-(3-bromophenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1349319
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126395154
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 5347588
(4Z)-4-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione
CID 2173660
(5E)-1-(3,4-dimethylphenyl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6364455
(5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
CID 126239318
(5Z)-1-(4-bromophenyl)-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1378037
(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2263721

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione (CID 126236951) is (5E)-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione is COc1cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c(Br)c(Br)c1O.
What is the InChIKey of (5E)-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione?
The InChIKey is GEOJPVDJLPLXSC-BJMVGYQFSA-N. The full InChI is InChI=1S/C17H11Br2N3O5/c1-27-11-6-8(12(18)13(19)14(11)23)5-10-15(24)21-17(26)22(16(10)25)9-3-2-4-20-7-9/h2-7,23H,1H3,(H,21,24,26)/b10-5+.
What are the key properties of (5E)-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione?
(5E)-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 497.10 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126236951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).