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

C23H25BrN4O4 — CID 11295013

IUPAC5-[4-(4-bromophenoxy)phenyl]-5-(4-propan-2-ylpiperazin-1-yl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)N1CCN(C2(c3ccc(Oc4ccc(Br)cc4)cc3)C(=O)NC(=O)NC2=O)CC1
InChIInChI=1S/C23H25BrN4O4/c1-15(2)27-11-13-28(14-12-27)23(20(29)25-22(31)26-21(23)30)16-3-7-18(8-4-16)32-19-9-5-17(24)6-10-19/h3-10,15H,11-14H2,1-2H3,(H2,25,26,29,30,31)
InChIKeyGIJHNOWTLZLFTF-UHFFFAOYSA-N
MW501.38 g/mol
LogP2.83
Rot. Bonds5

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

5-[4-(4-bromophenoxy)phenyl]-5-(4-propan-2-ylpiperazin-1-yl)-1,3-diazinane-2,4,6-trione (PubChem CID 11295013) has the molecular formula C23H25BrN4O4 and a molecular weight of 501.38 g/mol. Its IUPAC name is 5-[4-(4-bromophenoxy)phenyl]-5-(4-propan-2-ylpiperazin-1-yl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[4-(4-bromophenoxy)phenyl]-5-(4-propan-2-ylpiperazin-1-yl)-1,3-diazinane-2,4,6-trione
PubChem CID11295013
Molecular FormulaC23H25BrN4O4
Molecular Weight501.38 g/mol
Exact Mass500.11
IUPAC Name5-[4-(4-bromophenoxy)phenyl]-5-(4-propan-2-ylpiperazin-1-yl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)N1CCN(C2(c3ccc(Oc4ccc(Br)cc4)cc3)C(=O)NC(=O)NC2=O)CC1
InChIInChI=1S/C23H25BrN4O4/c1-15(2)27-11-13-28(14-12-27)23(20(29)25-22(31)26-21(23)30)16-3-7-18(8-4-16)32-19-9-5-17(24)6-10-19/h3-10,15H,11-14H2,1-2H3,(H2,25,26,29,30,31)
InChIKeyGIJHNOWTLZLFTF-UHFFFAOYSA-N
XLogP2.83
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.38
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[4-(4-bromophenoxy)phenyl]-5-(4-propan-2-ylpiperazin-1-yl)-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-bromophenoxy)phenyl]-5-(4-propan-2-ylpiperazin-1-yl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[4-(4-bromophenoxy)phenyl]-5-(4-propan-2-ylpiperazin-1-yl)-1,3-diazinane-2,4,6-trione (CID 11295013) is 5-[4-(4-bromophenoxy)phenyl]-5-(4-propan-2-ylpiperazin-1-yl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[4-(4-bromophenoxy)phenyl]-5-(4-propan-2-ylpiperazin-1-yl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[4-(4-bromophenoxy)phenyl]-5-(4-propan-2-ylpiperazin-1-yl)-1,3-diazinane-2,4,6-trione is CC(C)N1CCN(C2(c3ccc(Oc4ccc(Br)cc4)cc3)C(=O)NC(=O)NC2=O)CC1.
What is the InChIKey of 5-[4-(4-bromophenoxy)phenyl]-5-(4-propan-2-ylpiperazin-1-yl)-1,3-diazinane-2,4,6-trione?
The InChIKey is GIJHNOWTLZLFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4O4/c1-15(2)27-11-13-28(14-12-27)23(20(29)25-22(31)26-21(23)30)16-3-7-18(8-4-16)32-19-9-5-17(24)6-10-19/h3-10,15H,11-14H2,1-2H3,(H2,25,26,29,30,31).
What are the key properties of 5-[4-(4-bromophenoxy)phenyl]-5-(4-propan-2-ylpiperazin-1-yl)-1,3-diazinane-2,4,6-trione?
5-[4-(4-bromophenoxy)phenyl]-5-(4-propan-2-ylpiperazin-1-yl)-1,3-diazinane-2,4,6-trione has a molecular weight of 501.38 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-bromophenoxy)phenyl]-5-(4-propan-2-ylpiperazin-1-yl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 11295013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).