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

C26H26BrN3O3 — CID 99888157

IUPAC(5E)-1-(4-bromo-2-methylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCN1c2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(Br)cc4C)C3=O)cc2C(C)=CC1(C)C
InChIInChI=1S/C26H26BrN3O3/c1-6-29-22-9-7-17(12-19(22)16(3)14-26(29,4)5)13-20-23(31)28-25(33)30(24(20)32)21-10-8-18(27)11-15(21)2/h7-14H,6H2,1-5H3,(H,28,31,33)/b20-13+
InChIKeyLFAQOAVCYOFXLO-DEDYPNTBSA-N
MW508.42 g/mol
LogP5.45
Rot. Bonds3

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

(5E)-1-(4-bromo-2-methylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 99888157) has the molecular formula C26H26BrN3O3 and a molecular weight of 508.42 g/mol. Its IUPAC name is (5E)-1-(4-bromo-2-methylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(4-bromo-2-methylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID99888157
Molecular FormulaC26H26BrN3O3
Molecular Weight508.42 g/mol
Exact Mass507.12
IUPAC Name(5E)-1-(4-bromo-2-methylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCN1c2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(Br)cc4C)C3=O)cc2C(C)=CC1(C)C
InChIInChI=1S/C26H26BrN3O3/c1-6-29-22-9-7-17(12-19(22)16(3)14-26(29,4)5)13-20-23(31)28-25(33)30(24(20)32)21-10-8-18(27)11-15(21)2/h7-14H,6H2,1-5H3,(H,28,31,33)/b20-13+
InChIKeyLFAQOAVCYOFXLO-DEDYPNTBSA-N
XLogP5.45
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.42
LogP ≤ 55.45
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': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (5E)-1-(4-bromo-2-methylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-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

(5Z)-1-(4-bromo-2-methylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50866435
(5E)-1-(2,4-dimethylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 99888193
(5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 99888189
(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 50866049
(5Z)-1-(2,3-dichlorophenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50866452
(5Z)-1-(4-bromo-2-methylphenyl)-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50868662
(5Z)-1-(4-bromophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50864357
(5E)-1-(2-ethylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 99888143
(5Z)-1-(3-bromophenyl)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50866629
(5Z)-1-phenyl-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50868070
(5E)-1-(2,3-dimethylphenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 99887335
(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50866494

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(4-bromo-2-methylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(4-bromo-2-methylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 99888157) is (5E)-1-(4-bromo-2-methylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(4-bromo-2-methylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(4-bromo-2-methylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is CCN1c2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(Br)cc4C)C3=O)cc2C(C)=CC1(C)C.
What is the InChIKey of (5E)-1-(4-bromo-2-methylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is LFAQOAVCYOFXLO-DEDYPNTBSA-N. The full InChI is InChI=1S/C26H26BrN3O3/c1-6-29-22-9-7-17(12-19(22)16(3)14-26(29,4)5)13-20-23(31)28-25(33)30(24(20)32)21-10-8-18(27)11-15(21)2/h7-14H,6H2,1-5H3,(H,28,31,33)/b20-13+.
What are the key properties of (5E)-1-(4-bromo-2-methylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(4-bromo-2-methylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 508.42 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(4-bromo-2-methylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 99888157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).