(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione

C19H14BrCl2N3O3 — CID 126102300

IUPAC(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCN(C)c1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)cc1Br
InChIInChI=1S/C19H14BrCl2N3O3/c1-24(2)14-7-6-10(9-12(14)20)8-11-17(26)23-19(28)25(18(11)27)15-5-3-4-13(21)16(15)22/h3-9H,1-2H3,(H,23,26,28)/b11-8-
InChIKeyJEOUIGKDOQSTGB-FLIBITNWSA-N
MW483.15 g/mol
LogP4.49
Rot. Bonds3

About (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126102300) has the molecular formula C19H14BrCl2N3O3 and a molecular weight of 483.15 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID126102300
Molecular FormulaC19H14BrCl2N3O3
Molecular Weight483.15 g/mol
Exact Mass480.96
IUPAC Name(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCN(C)c1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)cc1Br
InChIInChI=1S/C19H14BrCl2N3O3/c1-24(2)14-7-6-10(9-12(14)20)8-11-17(26)23-19(28)25(18(11)27)15-5-3-4-13(21)16(15)22/h3-9H,1-2H3,(H,23,26,28)/b11-8-
InChIKeyJEOUIGKDOQSTGB-FLIBITNWSA-N
XLogP4.49
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.15
LogP ≤ 54.49
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)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2481168
(5E)-1-(2,3-dichlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1304752
(5E)-1-(2,3-dichlorophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126070569
(5E)-1-(2,3-dichlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126107155
5-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2849948
(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126073163
(5E)-5-[(5-bromofuran-2-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126113832
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126114968
(5Z)-1-(2,3-dichlorophenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50866452
(5E)-1-(2-chlorophenyl)-5-[(3,5-dibromo-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126060353
(2R)-2-[5-[(E)-[1-(2,3-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid
CID 126198830
(5E)-1-(2,3-dichlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5350057

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione (CID 126102300) is (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione is CN(C)c1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)cc1Br.
What is the InChIKey of (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is JEOUIGKDOQSTGB-FLIBITNWSA-N. The full InChI is InChI=1S/C19H14BrCl2N3O3/c1-24(2)14-7-6-10(9-12(14)20)8-11-17(26)23-19(28)25(18(11)27)15-5-3-4-13(21)16(15)22/h3-9H,1-2H3,(H,23,26,28)/b11-8-.
What are the key properties of (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 483.15 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126102300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).