5-[4-(2-bromoethyl)piperazin-1-yl]-5-[4-(4-bromophenoxy)phenyl]-1,3-diazinane-2,4,6-trione

C22H22Br2N4O4 — CID 11410471

About 5-[4-(2-bromoethyl)piperazin-1-yl]-5-[4-(4-bromophenoxy)phenyl]-1,3-diazinane-2,4,6-trione

5-[4-(2-bromoethyl)piperazin-1-yl]-5-[4-(4-bromophenoxy)phenyl]-1,3-diazinane-2,4,6-trione (PubChem CID 11410471) has the molecular formula C22H22Br2N4O4 and a molecular weight of 566.25 g/mol. Its IUPAC name is 5-[4-(2-bromoethyl)piperazin-1-yl]-5-[4-(4-bromophenoxy)phenyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[4-(2-bromoethyl)piperazin-1-yl]-5-[4-(4-bromophenoxy)phenyl]-1,3-diazinane-2,4,6-trione
• PubChem CID: 11410471
• Molecular Formula: C22H22Br2N4O4
• Molecular Weight: 566.25 g/mol
• Exact Mass: 564.00
• IUPAC Name: 5-[4-(2-bromoethyl)piperazin-1-yl]-5-[4-(4-bromophenoxy)phenyl]-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)C(c2ccc(Oc3ccc(Br)cc3)cc2)(N2CCN(CCBr)CC2)C(=O)N1
• InChI: InChI=1S/C22H22Br2N4O4/c23-9-10-27-11-13-28(14-12-27)22(19(29)25-21(31)26-20(22)30)15-1-5-17(6-2-15)32-18-7-3-16(24)4-8-18/h1-8H,9-14H2,(H2,25,26,29,30,31)
• InChIKey: YDMULAZNHVGCAM-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.25
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-bromoethyl)piperazin-1-yl]-5-[4-(4-bromophenoxy)phenyl]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[4-(2-bromoethyl)piperazin-1-yl]-5-[4-(4-bromophenoxy)phenyl]-1,3-diazinane-2,4,6-trione (CID 11410471) is 5-[4-(2-bromoethyl)piperazin-1-yl]-5-[4-(4-bromophenoxy)phenyl]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[4-(2-bromoethyl)piperazin-1-yl]-5-[4-(4-bromophenoxy)phenyl]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[4-(2-bromoethyl)piperazin-1-yl]-5-[4-(4-bromophenoxy)phenyl]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(c2ccc(Oc3ccc(Br)cc3)cc2)(N2CCN(CCBr)CC2)C(=O)N1.

What is the InChIKey of 5-[4-(2-bromoethyl)piperazin-1-yl]-5-[4-(4-bromophenoxy)phenyl]-1,3-diazinane-2,4,6-trione?

The InChIKey is YDMULAZNHVGCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Br2N4O4/c23-9-10-27-11-13-28(14-12-27)22(19(29)25-21(31)26-20(22)30)15-1-5-17(6-2-15)32-18-7-3-16(24)4-8-18/h1-8H,9-14H2,(H2,25,26,29,30,31).

What are the key properties of 5-[4-(2-bromoethyl)piperazin-1-yl]-5-[4-(4-bromophenoxy)phenyl]-1,3-diazinane-2,4,6-trione?

5-[4-(2-bromoethyl)piperazin-1-yl]-5-[4-(4-bromophenoxy)phenyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 566.25 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2-bromoethyl)piperazin-1-yl]-5-[4-(4-bromophenoxy)phenyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 11410471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).