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

C19H15BrN2O4 — CID 6845590

IUPAC1-(4-bromophenyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(C)c1O
InChIInChI=1S/C19H15BrN2O4/c1-10-7-12(8-11(2)16(10)23)9-15-17(24)21-19(26)22(18(15)25)14-5-3-13(20)4-6-14/h3-9,23H,1-2H3,(H,21,24,26)
InChIKeyJRYCTHZEDSFDQA-UHFFFAOYSA-N
MW415.24 g/mol
LogP3.44
Rot. Bonds2

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

1-(4-bromophenyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 6845590) has the molecular formula C19H15BrN2O4 and a molecular weight of 415.24 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID6845590
Molecular FormulaC19H15BrN2O4
Molecular Weight415.24 g/mol
Exact Mass414.02
IUPAC Name1-(4-bromophenyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(C)c1O
InChIInChI=1S/C19H15BrN2O4/c1-10-7-12(8-11(2)16(10)23)9-15-17(24)21-19(26)22(18(15)25)14-5-3-13(20)4-6-14/h3-9,23H,1-2H3,(H,21,24,26)
InChIKeyJRYCTHZEDSFDQA-UHFFFAOYSA-N
XLogP3.44
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.24
LogP ≤ 53.44
H-Bond Donors ≤ 52
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-(3,4-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6833645
(5E)-5-benzylidene-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 1375968
(5Z)-1-(4-bromophenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50853552
(5E)-1-(4-bromophenyl)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 99654332
(5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126050057
(5Z)-1-(4-bromophenyl)-5-[(2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1361957
1-(4-bromo-3-methylphenyl)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6791254
1-(4-bromophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 5009664
1-(3-chloro-4-methylphenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6809244
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 2261730
(5Z)-1-(4-bromophenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6034302
(5E)-5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126056793

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-bromophenyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 6845590) is 1-(4-bromophenyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-bromophenyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-bromophenyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(C)c1O.
What is the InChIKey of 1-(4-bromophenyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is JRYCTHZEDSFDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O4/c1-10-7-12(8-11(2)16(10)23)9-15-17(24)21-19(26)22(18(15)25)14-5-3-13(20)4-6-14/h3-9,23H,1-2H3,(H,21,24,26).
What are the key properties of 1-(4-bromophenyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
1-(4-bromophenyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 415.24 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6845590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).