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

C19H16BrN3O3 — CID 5009664

IUPAC1-(4-bromophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCN(C)c1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C19H16BrN3O3/c1-22(2)14-7-3-12(4-8-14)11-16-17(24)21-19(26)23(18(16)25)15-9-5-13(20)6-10-15/h3-11H,1-2H3,(H,21,24,26)
InChIKeyYWCUROCPEZRHNC-UHFFFAOYSA-N
MW414.26 g/mol
LogP3.18
Rot. Bonds3

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

1-(4-bromophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 5009664) has the molecular formula C19H16BrN3O3 and a molecular weight of 414.26 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID5009664
Molecular FormulaC19H16BrN3O3
Molecular Weight414.26 g/mol
Exact Mass413.04
IUPAC Name1-(4-bromophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCN(C)c1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C19H16BrN3O3/c1-22(2)14-7-3-12(4-8-14)11-16-17(24)21-19(26)23(18(16)25)15-9-5-13(20)6-10-15/h3-11H,1-2H3,(H,21,24,26)
InChIKeyYWCUROCPEZRHNC-UHFFFAOYSA-N
XLogP3.18
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 53.18
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

(5E)-5-benzylidene-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 1375968
(5Z)-1-(3-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1347787
(5Z)-1-(4-bromophenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50853552
ethyl 4-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 1047650
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(3-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1247776
1-(3-chloro-4-methoxyphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3256358
1-(4-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2860802
(5E)-1-(4-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2053622
5-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 4274778
1-(4-bromophenyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6845590
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 2261730
1-[4-(dimethylamino)phenyl]imidazolidine-2,4,5-trione
CID 43617215

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-bromophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 5009664) is 1-(4-bromophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-bromophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-bromophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is CN(C)c1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1.
What is the InChIKey of 1-(4-bromophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is YWCUROCPEZRHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O3/c1-22(2)14-7-3-12(4-8-14)11-16-17(24)21-19(26)23(18(16)25)15-9-5-13(20)6-10-15/h3-11H,1-2H3,(H,21,24,26).
What are the key properties of 1-(4-bromophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
1-(4-bromophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 414.26 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5009664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).