(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione

C18H14BrN3O5 — CID 126395154

IUPAC(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)c1OC
InChIInChI=1S/C18H14BrN3O5/c1-26-14-9-11(19)7-10(15(14)27-2)8-13-16(23)21-18(25)22(17(13)24)12-3-5-20-6-4-12/h3-9H,1-2H3,(H,21,23,25)/b13-8+
InChIKeyGCNPPWGGLBUNJH-MDWZMJQESA-N
MW432.23 g/mol
LogP2.53
Rot. Bonds4

About (5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione

(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione (PubChem CID 126395154) has the molecular formula C18H14BrN3O5 and a molecular weight of 432.23 g/mol. Its IUPAC name is (5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
PubChem CID126395154
Molecular FormulaC18H14BrN3O5
Molecular Weight432.23 g/mol
Exact Mass431.01
IUPAC Name(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)c1OC
InChIInChI=1S/C18H14BrN3O5/c1-26-14-9-11(19)7-10(15(14)27-2)8-13-16(23)21-18(25)22(17(13)24)12-3-5-20-6-4-12/h3-9H,1-2H3,(H,21,23,25)/b13-8+
InChIKeyGCNPPWGGLBUNJH-MDWZMJQESA-N
XLogP2.53
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.23
LogP ≤ 52.53
H-Bond Donors ≤ 51
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

(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126396424
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126393979
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 126247656
(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126401065
5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91485500
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126239787
(5E)-1-(3-bromophenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1349319
(5Z)-1-(4-bromophenyl)-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1378037
(5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126055997
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 5347588
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1020309
(5E)-1-(4-chlorophenyl)-5-[(3,5-dibromo-2-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126052228

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione (CID 126395154) is (5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione is COc1cc(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)c1OC.
What is the InChIKey of (5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
The InChIKey is GCNPPWGGLBUNJH-MDWZMJQESA-N. The full InChI is InChI=1S/C18H14BrN3O5/c1-26-14-9-11(19)7-10(15(14)27-2)8-13-16(23)21-18(25)22(17(13)24)12-3-5-20-6-4-12/h3-9H,1-2H3,(H,21,23,25)/b13-8+.
What are the key properties of (5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 432.23 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126395154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).