5-[[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C25H27BrN2O5 — CID 5110085

About 5-[[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 5110085) has the molecular formula C25H27BrN2O5 and a molecular weight of 515.40 g/mol. Its IUPAC name is 5-[[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 5110085
• Molecular Formula: C25H27BrN2O5
• Molecular Weight: 515.40 g/mol
• Exact Mass: 514.11
• IUPAC Name: 5-[[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
• SMILES: CN1C(=O)C(=Cc2cc(Br)ccc2OCCOc2ccc(C(C)(C)C)cc2)C(=O)N(C)C1=O
• InChI: InChI=1S/C25H27BrN2O5/c1-25(2,3)17-6-9-19(10-7-17)32-12-13-33-21-11-8-18(26)14-16(21)15-20-22(29)27(4)24(31)28(5)23(20)30/h6-11,14-15H,12-13H2,1-5H3
• InChIKey: KLOAPSXKLDYQOA-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.40
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 5110085) is 5-[[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=Cc2cc(Br)ccc2OCCOc2ccc(C(C)(C)C)cc2)C(=O)N(C)C1=O.

What is the InChIKey of 5-[[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?

The InChIKey is KLOAPSXKLDYQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN2O5/c1-25(2,3)17-6-9-19(10-7-17)32-12-13-33-21-11-8-18(26)14-16(21)15-20-22(29)27(4)24(31)28(5)23(20)30/h6-11,14-15H,12-13H2,1-5H3.

What are the key properties of 5-[[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?

5-[[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 515.40 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5110085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).