1-(4-bromo-3-methylphenyl)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C26H29BrN2O4 — CID 6791254

About 1-(4-bromo-3-methylphenyl)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

1-(4-bromo-3-methylphenyl)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 6791254) has the molecular formula C26H29BrN2O4 and a molecular weight of 513.43 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-(4-bromo-3-methylphenyl)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 6791254
• Molecular Formula: C26H29BrN2O4
• Molecular Weight: 513.43 g/mol
• Exact Mass: 512.13
• IUPAC Name: 1-(4-bromo-3-methylphenyl)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: Cc1cc(N2C(=O)NC(=O)C(=Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2=O)ccc1Br
• InChI: InChI=1S/C26H29BrN2O4/c1-14-10-16(8-9-20(14)27)29-23(32)17(22(31)28-24(29)33)11-15-12-18(25(2,3)4)21(30)19(13-15)26(5,6)7/h8-13,30H,1-7H3,(H,28,31,33)
• InChIKey: BDOXNEXLOPPNJA-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.43
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
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 1-(4-bromo-3-methylphenyl)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1-(4-bromo-3-methylphenyl)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 6791254) is 1-(4-bromo-3-methylphenyl)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 1-(4-bromo-3-methylphenyl)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is Cc1cc(N2C(=O)NC(=O)C(=Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2=O)ccc1Br.

What is the InChIKey of 1-(4-bromo-3-methylphenyl)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is BDOXNEXLOPPNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN2O4/c1-14-10-16(8-9-20(14)27)29-23(32)17(22(31)28-24(29)33)11-15-12-18(25(2,3)4)21(30)19(13-15)26(5,6)7/h8-13,30H,1-7H3,(H,28,31,33).

What are the key properties of 1-(4-bromo-3-methylphenyl)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

1-(4-bromo-3-methylphenyl)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 513.43 g/mol, XLogP of 5.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromo-3-methylphenyl)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6791254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).