1-(3,5-dimethylphenyl)-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

C26H24IN3O3 — CID 3121454

IUPAC1-(3,5-dimethylphenyl)-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(I)c(C)c4)c3C)C2=O)c1
InChIInChI=1S/C26H24IN3O3/c1-14-8-15(2)10-21(9-14)30-25(32)22(24(31)28-26(30)33)13-19-12-17(4)29(18(19)5)20-6-7-23(27)16(3)11-20/h6-13H,1-5H3,(H,28,31,33)
InChIKeyGJUYDZUSQRMMBZ-UHFFFAOYSA-N
MW553.40 g/mol
LogP5.29
Rot. Bonds3

About 1-(3,5-dimethylphenyl)-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

1-(3,5-dimethylphenyl)-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3121454) has the molecular formula C26H24IN3O3 and a molecular weight of 553.40 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID3121454
Molecular FormulaC26H24IN3O3
Molecular Weight553.40 g/mol
Exact Mass553.09
IUPAC Name1-(3,5-dimethylphenyl)-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(I)c(C)c4)c3C)C2=O)c1
InChIInChI=1S/C26H24IN3O3/c1-14-8-15(2)10-21(9-14)30-25(32)22(24(31)28-26(30)33)13-19-12-17(4)29(18(19)5)20-6-7-23(27)16(3)11-20/h6-13H,1-5H3,(H,28,31,33)
InChIKeyGJUYDZUSQRMMBZ-UHFFFAOYSA-N
XLogP5.29
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.40
LogP ≤ 55.29
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': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 3729455
5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 3121516
1-(3,4-dimethylphenyl)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1383252
(5Z)-1-(4-bromophenyl)-5-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 98057580
1-(4-chlorophenyl)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3121478
(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 124650319
4-[3-[(E)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 126015293
4-[2,5-dimethyl-3-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 5149947
(5E)-1-(3,4-dimethylphenyl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6364455
(5Z)-1-(4-bromophenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1116900
5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 3541813
5-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 2916094

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(3,5-dimethylphenyl)-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 3121454) is 1-(3,5-dimethylphenyl)-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(3,5-dimethylphenyl)-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(I)c(C)c4)c3C)C2=O)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is GJUYDZUSQRMMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24IN3O3/c1-14-8-15(2)10-21(9-14)30-25(32)22(24(31)28-26(30)33)13-19-12-17(4)29(18(19)5)20-6-7-23(27)16(3)11-20/h6-13H,1-5H3,(H,28,31,33).
What are the key properties of 1-(3,5-dimethylphenyl)-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
1-(3,5-dimethylphenyl)-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 553.40 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3121454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).