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

C23H18BrN3O3 — CID 50856209

IUPAC(5E)-1-(4-bromo-2-methylphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(Br)ccc1N1C(=O)NC(=O)/C(=C\c2ccc(C)n2-c2ccccc2)C1=O
InChIInChI=1S/C23H18BrN3O3/c1-14-12-16(24)9-11-20(14)27-22(29)19(21(28)25-23(27)30)13-18-10-8-15(2)26(18)17-6-4-3-5-7-17/h3-13H,1-2H3,(H,25,28,30)/b19-13+
InChIKeyHJGJRELVXWYDDA-CPNJWEJPSA-N
MW464.32 g/mol
LogP4.52
Rot. Bonds3

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

(5E)-1-(4-bromo-2-methylphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 50856209) has the molecular formula C23H18BrN3O3 and a molecular weight of 464.32 g/mol. Its IUPAC name is (5E)-1-(4-bromo-2-methylphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(4-bromo-2-methylphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID50856209
Molecular FormulaC23H18BrN3O3
Molecular Weight464.32 g/mol
Exact Mass463.05
IUPAC Name(5E)-1-(4-bromo-2-methylphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(Br)ccc1N1C(=O)NC(=O)/C(=C\c2ccc(C)n2-c2ccccc2)C1=O
InChIInChI=1S/C23H18BrN3O3/c1-14-12-16(24)9-11-20(14)27-22(29)19(21(28)25-23(27)30)13-18-10-8-15(2)26(18)17-6-4-3-5-7-17/h3-13H,1-2H3,(H,25,28,30)/b19-13+
InChIKeyHJGJRELVXWYDDA-CPNJWEJPSA-N
XLogP4.52
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.32
LogP ≤ 54.52
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5E)-1-(3-methylphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50856337
(5E)-1-(4-chlorophenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50856347
1-(4-bromo-2-methylphenyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2897446
(5E)-1-(4-methoxyphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50856346
3-[2-[(E)-[1-(4-bromo-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126089842
(5E)-1-(4-ethoxyphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50856201
(5E)-1-(3-bromophenyl)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50856129
(5Z)-1-(4-bromo-2-methylphenyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5499230
(5E)-1-(2-ethylphenyl)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 50856926
(5Z)-1-(4-bromophenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1116900
(5E)-1-(4-bromo-2-methylphenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126104937
5-[(4-bromothiophen-2-yl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 4876030

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(4-bromo-2-methylphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(4-bromo-2-methylphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 50856209) is (5E)-1-(4-bromo-2-methylphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(4-bromo-2-methylphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(4-bromo-2-methylphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is Cc1cc(Br)ccc1N1C(=O)NC(=O)/C(=C\c2ccc(C)n2-c2ccccc2)C1=O.
What is the InChIKey of (5E)-1-(4-bromo-2-methylphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is HJGJRELVXWYDDA-CPNJWEJPSA-N. The full InChI is InChI=1S/C23H18BrN3O3/c1-14-12-16(24)9-11-20(14)27-22(29)19(21(28)25-23(27)30)13-18-10-8-15(2)26(18)17-6-4-3-5-7-17/h3-13H,1-2H3,(H,25,28,30)/b19-13+.
What are the key properties of (5E)-1-(4-bromo-2-methylphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(4-bromo-2-methylphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 464.32 g/mol, XLogP of 4.52, 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-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50856209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).