(5Z)-5-[(3-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione

C21H20N2O4 — CID 2258250

About (5Z)-5-[(3-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-[(3-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2258250) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is (5Z)-5-[(3-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-5-[(3-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 2258250
• Molecular Formula: C21H20N2O4
• Molecular Weight: 364.40 g/mol
• Exact Mass: 364.14
• IUPAC Name: (5Z)-5-[(3-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: COc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)c1
• InChI: InChI=1S/C21H20N2O4/c1-13(2)15-7-9-16(10-8-15)23-20(25)18(19(24)22-21(23)26)12-14-5-4-6-17(11-14)27-3/h4-13H,1-3H3,(H,22,24,26)/b18-12-
• InChIKey: AAVDBLWESGINDL-PDGQHHTCSA-N
• XLogP: 3.48
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.40
LogP ≤ 5	3.48
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': '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-[(3-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-5-[(3-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione (CID 2258250) is (5Z)-5-[(3-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5Z)-5-[(3-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5Z)-5-[(3-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione is COc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)c1.

What is the InChIKey of (5Z)-5-[(3-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is AAVDBLWESGINDL-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-13(2)15-7-9-16(10-8-15)23-20(25)18(19(24)22-21(23)26)12-14-5-4-6-17(11-14)27-3/h4-13H,1-3H3,(H,22,24,26)/b18-12-.

What are the key properties of (5Z)-5-[(3-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione?

(5Z)-5-[(3-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 364.40 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2258250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).