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

C27H22BrIN4O5 — CID 11388372

IUPAC5-[4-(4-bromophenoxy)phenyl]-5-[4-(3-iodobenzoyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(c2ccc(Oc3ccc(Br)cc3)cc2)(N2CCN(C(=O)c3cccc(I)c3)CC2)C(=O)N1
InChIInChI=1S/C27H22BrIN4O5/c28-19-6-10-22(11-7-19)38-21-8-4-18(5-9-21)27(24(35)30-26(37)31-25(27)36)33-14-12-32(13-15-33)23(34)17-2-1-3-20(29)16-17/h1-11,16H,12-15H2,(H2,30,31,35,36,37)
InChIKeyWHDVUUKXFNOVHH-UHFFFAOYSA-N
MW689.30 g/mol
LogP3.87
Rot. Bonds5

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

5-[4-(4-bromophenoxy)phenyl]-5-[4-(3-iodobenzoyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione (PubChem CID 11388372) has the molecular formula C27H22BrIN4O5 and a molecular weight of 689.30 g/mol. Its IUPAC name is 5-[4-(4-bromophenoxy)phenyl]-5-[4-(3-iodobenzoyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[4-(4-bromophenoxy)phenyl]-5-[4-(3-iodobenzoyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione
PubChem CID11388372
Molecular FormulaC27H22BrIN4O5
Molecular Weight689.30 g/mol
Exact Mass687.98
IUPAC Name5-[4-(4-bromophenoxy)phenyl]-5-[4-(3-iodobenzoyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(c2ccc(Oc3ccc(Br)cc3)cc2)(N2CCN(C(=O)c3cccc(I)c3)CC2)C(=O)N1
InChIInChI=1S/C27H22BrIN4O5/c28-19-6-10-22(11-7-19)38-21-8-4-18(5-9-21)27(24(35)30-26(37)31-25(27)36)33-14-12-32(13-15-33)23(34)17-2-1-3-20(29)16-17/h1-11,16H,12-15H2,(H2,30,31,35,36,37)
InChIKeyWHDVUUKXFNOVHH-UHFFFAOYSA-N
XLogP3.87
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.30
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-bromophenoxy)phenyl]-5-[4-(3-iodobenzoyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[4-(4-bromophenoxy)phenyl]-5-[4-(3-iodobenzoyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione (CID 11388372) is 5-[4-(4-bromophenoxy)phenyl]-5-[4-(3-iodobenzoyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[4-(4-bromophenoxy)phenyl]-5-[4-(3-iodobenzoyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[4-(4-bromophenoxy)phenyl]-5-[4-(3-iodobenzoyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(c2ccc(Oc3ccc(Br)cc3)cc2)(N2CCN(C(=O)c3cccc(I)c3)CC2)C(=O)N1.
What is the InChIKey of 5-[4-(4-bromophenoxy)phenyl]-5-[4-(3-iodobenzoyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione?
The InChIKey is WHDVUUKXFNOVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrIN4O5/c28-19-6-10-22(11-7-19)38-21-8-4-18(5-9-21)27(24(35)30-26(37)31-25(27)36)33-14-12-32(13-15-33)23(34)17-2-1-3-20(29)16-17/h1-11,16H,12-15H2,(H2,30,31,35,36,37).
What are the key properties of 5-[4-(4-bromophenoxy)phenyl]-5-[4-(3-iodobenzoyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione?
5-[4-(4-bromophenoxy)phenyl]-5-[4-(3-iodobenzoyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione has a molecular weight of 689.30 g/mol, XLogP of 3.87, 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-(3-iodobenzoyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 11388372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).