1-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C21H18BrClN2O5 — CID 2893332

IUPAC1-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc(Cl)c1OCC
InChIInChI=1S/C21H18BrClN2O5/c1-3-29-17-10-12(9-16(23)18(17)30-4-2)8-15-19(26)24-21(28)25(20(15)27)14-7-5-6-13(22)11-14/h5-11H,3-4H2,1-2H3,(H,24,26,28)
InChIKeyGHFAVOWVWSUHMR-UHFFFAOYSA-N
MW493.74 g/mol
LogP4.57
Rot. Bonds6

About 1-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

1-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2893332) has the molecular formula C21H18BrClN2O5 and a molecular weight of 493.74 g/mol. Its IUPAC name is 1-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2893332
Molecular FormulaC21H18BrClN2O5
Molecular Weight493.74 g/mol
Exact Mass492.01
IUPAC Name1-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc(Cl)c1OCC
InChIInChI=1S/C21H18BrClN2O5/c1-3-29-17-10-12(9-16(23)18(17)30-4-2)8-15-19(26)24-21(28)25(20(15)27)14-7-5-6-13(22)11-14/h5-11H,3-4H2,1-2H3,(H,24,26,28)
InChIKeyGHFAVOWVWSUHMR-UHFFFAOYSA-N
XLogP4.57
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.74
LogP ≤ 54.57
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'}

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Related Compounds

(5Z)-1-(4-bromophenyl)-5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 98208449
2-[2-chloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126226573
(5E)-3-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126210292
(5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1305030
[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126072374
(5Z)-1-(3-bromophenyl)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 124533579
(5E)-1-(4-bromophenyl)-5-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124533486
(5Z)-5-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 98211449
[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126081256
(5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(3-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126028526
5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4647110
2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide
CID 126383070

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 2893332) is 1-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is CCOc1cc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc(Cl)c1OCC.
What is the InChIKey of 1-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is GHFAVOWVWSUHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClN2O5/c1-3-29-17-10-12(9-16(23)18(17)30-4-2)8-15-19(26)24-21(28)25(20(15)27)14-7-5-6-13(22)11-14/h5-11H,3-4H2,1-2H3,(H,24,26,28).
What are the key properties of 1-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
1-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 493.74 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2893332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).