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

C17H15N3O3 — CID 2201926

IUPAC(5E)-1-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)/C(=C\c3cccn3C)C2=O)cc1
InChIInChI=1S/C17H15N3O3/c1-11-5-7-12(8-6-11)20-16(22)14(15(21)18-17(20)23)10-13-4-3-9-19(13)2/h3-10H,1-2H3,(H,18,21,23)/b14-10+
InChIKeyIWZPQCYLCNLDED-GXDHUFHOSA-N
MW309.33 g/mol
LogP2.00
Rot. Bonds2

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

(5E)-1-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2201926) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is (5E)-1-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2201926
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name(5E)-1-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)/C(=C\c3cccn3C)C2=O)cc1
InChIInChI=1S/C17H15N3O3/c1-11-5-7-12(8-6-11)20-16(22)14(15(21)18-17(20)23)10-13-4-3-9-19(13)2/h3-10H,1-2H3,(H,18,21,23)/b14-10+
InChIKeyIWZPQCYLCNLDED-GXDHUFHOSA-N
XLogP2.00
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.00
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

(5Z)-1-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 916256
(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126398914
(5Z)-5-[[1-(4-iodophenyl)pyrrol-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2289453
(5E)-1-phenyl-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6228822
1-(4-ethoxyphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1325992
(5E)-1-(3,5-dimethylphenyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2172285
(5E)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126028336
(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2281760
(5Z)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2174901
5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 3612986
(5E)-1-(4-chlorophenyl)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50856079
(5E)-5-[(2,5-dimethylfuran-3-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6538532

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 2201926) is (5E)-1-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cccn3C)C2=O)cc1.
What is the InChIKey of (5E)-1-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is IWZPQCYLCNLDED-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-11-5-7-12(8-6-11)20-16(22)14(15(21)18-17(20)23)10-13-4-3-9-19(13)2/h3-10H,1-2H3,(H,18,21,23)/b14-10+.
What are the key properties of (5E)-1-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 309.33 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2201926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).