(5Z)-1-(4-bromophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

C24H22BrN3O3 — CID 50864357

IUPAC(5Z)-1-(4-bromophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCC1=CC(C)(C)N(C)c2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)cc21
InChIInChI=1S/C24H22BrN3O3/c1-14-13-24(2,3)27(4)20-10-5-15(11-18(14)20)12-19-21(29)26-23(31)28(22(19)30)17-8-6-16(25)7-9-17/h5-13H,1-4H3,(H,26,29,31)/b19-12-
InChIKeyIHBURMNARQIEQD-UNOMPAQXSA-N
MW480.36 g/mol
LogP4.75
Rot. Bonds2

About (5Z)-1-(4-bromophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(4-bromophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 50864357) has the molecular formula C24H22BrN3O3 and a molecular weight of 480.36 g/mol. Its IUPAC name is (5Z)-1-(4-bromophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-(4-bromophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID50864357
Molecular FormulaC24H22BrN3O3
Molecular Weight480.36 g/mol
Exact Mass479.08
IUPAC Name(5Z)-1-(4-bromophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCC1=CC(C)(C)N(C)c2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)cc21
InChIInChI=1S/C24H22BrN3O3/c1-14-13-24(2,3)27(4)20-10-5-15(11-18(14)20)12-19-21(29)26-23(31)28(22(19)30)17-8-6-16(25)7-9-17/h5-13H,1-4H3,(H,26,29,31)/b19-12-
InChIKeyIHBURMNARQIEQD-UNOMPAQXSA-N
XLogP4.75
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.36
LogP ≤ 54.75
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'}

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Related Compounds

(5Z)-1-phenyl-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50864376
(5Z)-1-(3,4-dichlorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50864396
(5E)-1-(3-fluorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 99887377
(5E)-1-(2,3-dimethylphenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 99887335
(5E)-1-phenyl-2-sulfanylidene-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
CID 99887413
(5Z)-1-phenyl-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50868070
1,3-diphenyl-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50864430
(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-(4-bromo-2-methylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 99888157
(5E)-1-(3-methylphenyl)-2-sulfanylidene-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
CID 99887337
(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-(3-bromophenyl)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50865863

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(4-bromophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-(4-bromophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 50864357) is (5Z)-1-(4-bromophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-(4-bromophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-(4-bromophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is CC1=CC(C)(C)N(C)c2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)cc21.
What is the InChIKey of (5Z)-1-(4-bromophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is IHBURMNARQIEQD-UNOMPAQXSA-N. The full InChI is InChI=1S/C24H22BrN3O3/c1-14-13-24(2,3)27(4)20-10-5-15(11-18(14)20)12-19-21(29)26-23(31)28(22(19)30)17-8-6-16(25)7-9-17/h5-13H,1-4H3,(H,26,29,31)/b19-12-.
What are the key properties of (5Z)-1-(4-bromophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-(4-bromophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 480.36 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(4-bromophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50864357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).