(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-ethyl-1,3-diazinane-2,4,6-trione

C19H19N3O3 — CID 2291421

About (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-ethyl-1,3-diazinane-2,4,6-trione

(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-ethyl-1,3-diazinane-2,4,6-trione (PubChem CID 2291421) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-ethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-ethyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 2291421
• Molecular Formula: C19H19N3O3
• Molecular Weight: 337.38 g/mol
• Exact Mass: 337.14
• IUPAC Name: (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-ethyl-1,3-diazinane-2,4,6-trione
• SMILES: CCN1C(=O)NC(=O)/C(=C/c2cc(C)n(-c3ccccc3)c2C)C1=O
• InChI: InChI=1S/C19H19N3O3/c1-4-21-18(24)16(17(23)20-19(21)25)11-14-10-12(2)22(13(14)3)15-8-6-5-7-9-15/h5-11H,4H2,1-3H3,(H,20,23,25)/b16-11-
• InChIKey: QNLNTFJBVIUVLM-WJDWOHSUSA-N
• XLogP: 2.58
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.38
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-ethyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-ethyl-1,3-diazinane-2,4,6-trione (CID 2291421) is (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-ethyl-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-ethyl-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-ethyl-1,3-diazinane-2,4,6-trione is CCN1C(=O)NC(=O)/C(=C/c2cc(C)n(-c3ccccc3)c2C)C1=O.

What is the InChIKey of (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-ethyl-1,3-diazinane-2,4,6-trione?

The InChIKey is QNLNTFJBVIUVLM-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-4-21-18(24)16(17(23)20-19(21)25)11-14-10-12(2)22(13(14)3)15-8-6-5-7-9-15/h5-11H,4H2,1-3H3,(H,20,23,25)/b16-11-.

What are the key properties of (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-ethyl-1,3-diazinane-2,4,6-trione?

(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-ethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 337.38 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-ethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2291421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).