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

C21H19BrN2O5 — CID 2883248

IUPAC1-(4-bromo-3-methylphenyl)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)ccc1OC
InChIInChI=1S/C21H19BrN2O5/c1-4-29-18-11-13(5-8-17(18)28-3)10-15-19(25)23-21(27)24(20(15)26)14-6-7-16(22)12(2)9-14/h5-11H,4H2,1-3H3,(H,23,25,27)
InChIKeyJNRNZJKFXLJVRU-UHFFFAOYSA-N
MW459.30 g/mol
LogP3.83
Rot. Bonds5

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

1-(4-bromo-3-methylphenyl)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2883248) has the molecular formula C21H19BrN2O5 and a molecular weight of 459.30 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2883248
Molecular FormulaC21H19BrN2O5
Molecular Weight459.30 g/mol
Exact Mass458.05
IUPAC Name1-(4-bromo-3-methylphenyl)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)ccc1OC
InChIInChI=1S/C21H19BrN2O5/c1-4-29-18-11-13(5-8-17(18)28-3)10-15-19(25)23-21(27)24(20(15)26)14-6-7-16(22)12(2)9-14/h5-11H,4H2,1-3H3,(H,23,25,27)
InChIKeyJNRNZJKFXLJVRU-UHFFFAOYSA-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'}

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Related Compounds

(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-bromo-3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 124531350
5-[(4-butoxy-3-ethoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 3391365
(5E)-1-(4-bromo-3-methylphenyl)-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1366557
5-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 3346432
(5E)-5-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6243153
5-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 4993225
(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione
CID 92914499
(5E)-1-(4-bromophenyl)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6277644
1-(4-bromophenyl)-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3948743
1-(4-bromophenyl)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4238985
1-(4-bromo-3-methylphenyl)-5-[(3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2883731
(5Z)-1-(4-bromo-3-methylphenyl)-5-[(3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1366640

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 2883248) is 1-(4-bromo-3-methylphenyl)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)ccc1OC.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is JNRNZJKFXLJVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O5/c1-4-29-18-11-13(5-8-17(18)28-3)10-15-19(25)23-21(27)24(20(15)26)14-6-7-16(22)12(2)9-14/h5-11H,4H2,1-3H3,(H,23,25,27).
What are the key properties of 1-(4-bromo-3-methylphenyl)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
1-(4-bromo-3-methylphenyl)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-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 1-(4-bromo-3-methylphenyl)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2883248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).