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

C20H17BrN2O4 — CID 1366557

IUPAC(5E)-1-(4-bromo-3-methylphenyl)-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)c(C)c2)C1=O
InChIInChI=1S/C20H17BrN2O4/c1-3-27-17-7-5-4-6-13(17)11-15-18(24)22-20(26)23(19(15)25)14-8-9-16(21)12(2)10-14/h4-11H,3H2,1-2H3,(H,22,24,26)/b15-11+
InChIKeyKQEAJUKUCDOIEK-RVDMUPIBSA-N
MW429.27 g/mol
LogP3.82
Rot. Bonds4

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

(5E)-1-(4-bromo-3-methylphenyl)-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1366557) has the molecular formula C20H17BrN2O4 and a molecular weight of 429.27 g/mol. Its IUPAC name is (5E)-1-(4-bromo-3-methylphenyl)-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(4-bromo-3-methylphenyl)-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1366557
Molecular FormulaC20H17BrN2O4
Molecular Weight429.27 g/mol
Exact Mass428.04
IUPAC Name(5E)-1-(4-bromo-3-methylphenyl)-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)c(C)c2)C1=O
InChIInChI=1S/C20H17BrN2O4/c1-3-27-17-7-5-4-6-13(17)11-15-18(24)22-20(26)23(19(15)25)14-8-9-16(21)12(2)10-14/h4-11H,3H2,1-2H3,(H,22,24,26)/b15-11+
InChIKeyKQEAJUKUCDOIEK-RVDMUPIBSA-N
XLogP3.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(4-bromo-3-methylphenyl)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2883248
(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-bromo-3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 124531350
(5E)-5-[(2-bromophenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 2276090
(5Z)-1-(3,4-dimethylphenyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126104208
(5E)-1-(4-bromo-3-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2266185
1-(4-bromo-3-methylphenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1347447
(5E)-5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126358075
(5E)-1-(2,4-dimethylphenyl)-5-[(2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126152522
(5E)-5-[[2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 96892025
5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 5213290
N-(3,4-dimethylphenyl)-2-[2-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126264511
(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 (5E)-1-(4-bromo-3-methylphenyl)-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(4-bromo-3-methylphenyl)-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 1366557) is (5E)-1-(4-bromo-3-methylphenyl)-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(4-bromo-3-methylphenyl)-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(4-bromo-3-methylphenyl)-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)c(C)c2)C1=O.
What is the InChIKey of (5E)-1-(4-bromo-3-methylphenyl)-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is KQEAJUKUCDOIEK-RVDMUPIBSA-N. The full InChI is InChI=1S/C20H17BrN2O4/c1-3-27-17-7-5-4-6-13(17)11-15-18(24)22-20(26)23(19(15)25)14-8-9-16(21)12(2)10-14/h4-11H,3H2,1-2H3,(H,22,24,26)/b15-11+.
What are the key properties of (5E)-1-(4-bromo-3-methylphenyl)-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(4-bromo-3-methylphenyl)-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 429.27 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(4-bromo-3-methylphenyl)-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1366557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).