5-[(3,4-dimethoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione

C20H15F3N2O5 — CID 3838001

About 5-[(3,4-dimethoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione

5-[(3,4-dimethoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione (PubChem CID 3838001) has the molecular formula C20H15F3N2O5 and a molecular weight of 420.34 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[(3,4-dimethoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
• PubChem CID: 3838001
• Molecular Formula: C20H15F3N2O5
• Molecular Weight: 420.34 g/mol
• Exact Mass: 420.09
• IUPAC Name: 5-[(3,4-dimethoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
• SMILES: COc1ccc(C=C2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1OC
• InChI: InChI=1S/C20H15F3N2O5/c1-29-15-7-6-11(9-16(15)30-2)8-14-17(26)24-19(28)25(18(14)27)13-5-3-4-12(10-13)20(21,22)23/h3-10H,1-2H3,(H,24,26,28)
• InChIKey: PZXSQQJICSMPJV-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.34
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 5-[(3,4-dimethoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[(3,4-dimethoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione (CID 3838001) is 5-[(3,4-dimethoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione is COc1ccc(C=C2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1OC.

What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?

The InChIKey is PZXSQQJICSMPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O5/c1-29-15-7-6-11(9-16(15)30-2)8-14-17(26)24-19(28)25(18(14)27)13-5-3-4-12(10-13)20(21,22)23/h3-10H,1-2H3,(H,24,26,28).

What are the key properties of 5-[(3,4-dimethoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?

5-[(3,4-dimethoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 420.34 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,4-dimethoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3838001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).