(5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione

C26H19FN4O3 — CID 5429188

IUPAC(5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)c(C)n1-c1ccc2ncccc2c1
InChIInChI=1S/C26H19FN4O3/c1-15-12-18(16(2)30(15)19-9-10-22-17(13-19)6-5-11-28-22)14-20-24(32)29-26(34)31(25(20)33)23-8-4-3-7-21(23)27/h3-14H,1-2H3,(H,29,32,34)/b20-14+
InChIKeyANGXLEYHBZBVRU-XSFVSMFZSA-N
MW454.46 g/mol
LogP4.45
Rot. Bonds3

About (5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 5429188) has the molecular formula C26H19FN4O3 and a molecular weight of 454.46 g/mol. Its IUPAC name is (5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID5429188
Molecular FormulaC26H19FN4O3
Molecular Weight454.46 g/mol
Exact Mass454.14
IUPAC Name(5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)c(C)n1-c1ccc2ncccc2c1
InChIInChI=1S/C26H19FN4O3/c1-15-12-18(16(2)30(15)19-9-10-22-17(13-19)6-5-11-28-22)14-20-24(32)29-26(34)31(25(20)33)23-8-4-3-7-21(23)27/h3-14H,1-2H3,(H,29,32,34)/b20-14+
InChIKeyANGXLEYHBZBVRU-XSFVSMFZSA-N
XLogP4.45
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5E)-1-(3-chloro-2-methylphenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126245507
(5E)-1-(2,3-dichlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126081062
(4Z)-4-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1281871
5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 1366669
(5E)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126251794
5-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 3972854
5-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 2916094
(5E)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
CID 1339932
(5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377514
1-(3,4-dimethylphenyl)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1383252
5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 3541813
5-[3-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylic acid
CID 3508017

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione (CID 5429188) is (5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione is Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)c(C)n1-c1ccc2ncccc2c1.
What is the InChIKey of (5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is ANGXLEYHBZBVRU-XSFVSMFZSA-N. The full InChI is InChI=1S/C26H19FN4O3/c1-15-12-18(16(2)30(15)19-9-10-22-17(13-19)6-5-11-28-22)14-20-24(32)29-26(34)31(25(20)33)23-8-4-3-7-21(23)27/h3-14H,1-2H3,(H,29,32,34)/b20-14+.
What are the key properties of (5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 454.46 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5429188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).