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

C21H19BrN2O5 — CID 21377821

IUPAC(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc(Br)c1OC
InChIInChI=1S/C21H19BrN2O5/c1-4-29-17-11-13(10-15(22)18(17)28-3)9-14-19(25)23-21(27)24(20(14)26)16-8-6-5-7-12(16)2/h5-11H,4H2,1-3H3,(H,23,25,27)/b14-9+
InChIKeySRHIEODAGQGICU-NTEUORMPSA-N
MW459.30 g/mol
LogP3.83
Rot. Bonds5

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

(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 21377821) has the molecular formula C21H19BrN2O5 and a molecular weight of 459.30 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID21377821
Molecular FormulaC21H19BrN2O5
Molecular Weight459.30 g/mol
Exact Mass458.05
IUPAC Name(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc(Br)c1OC
InChIInChI=1S/C21H19BrN2O5/c1-4-29-17-11-13(10-15(22)18(17)28-3)9-14-19(25)23-21(27)24(20(14)26)16-8-6-5-7-12(16)2/h5-11H,4H2,1-3H3,(H,23,25,27)/b14-9+
InChIKeySRHIEODAGQGICU-NTEUORMPSA-N
XLogP3.83
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 53.83
H-Bond Donors ≤ 51
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'}

Analyze (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126245455
(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377449
(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126259408
(5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377454
(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 124652668
(5E)-5-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21378073
(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126238634
(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126153115
(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377499
(5E)-5-[[3-ethoxy-5-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377856
2-[2-bromo-6-methoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 21378039
(5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377806

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 21377821) is (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc(Br)c1OC.
What is the InChIKey of (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is SRHIEODAGQGICU-NTEUORMPSA-N. The full InChI is InChI=1S/C21H19BrN2O5/c1-4-29-17-11-13(10-15(22)18(17)28-3)9-14-19(25)23-21(27)24(20(14)26)16-8-6-5-7-12(16)2/h5-11H,4H2,1-3H3,(H,23,25,27)/b14-9+.
What are the key properties of (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 459.30 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 21377821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).