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

C26H22BrN5O6 — CID 11307739

IUPAC5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(c2ccc(Oc3ccc(Br)cc3)cc2)(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1
InChIInChI=1S/C26H22BrN5O6/c27-18-3-11-22(12-4-18)38-21-9-1-17(2-10-21)26(23(33)28-25(35)29-24(26)34)31-15-13-30(14-16-31)19-5-7-20(8-6-19)32(36)37/h1-12H,13-16H2,(H2,28,29,33,34,35)
InChIKeyKTPFSPDDZUMWHL-UHFFFAOYSA-N
MW580.40 g/mol
LogP3.53
Rot. Bonds6

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

5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione (PubChem CID 11307739) has the molecular formula C26H22BrN5O6 and a molecular weight of 580.40 g/mol. Its IUPAC name is 5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione
PubChem CID11307739
Molecular FormulaC26H22BrN5O6
Molecular Weight580.40 g/mol
Exact Mass579.08
IUPAC Name5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(c2ccc(Oc3ccc(Br)cc3)cc2)(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1
InChIInChI=1S/C26H22BrN5O6/c27-18-3-11-22(12-4-18)38-21-9-1-17(2-10-21)26(23(33)28-25(35)29-24(26)34)31-15-13-30(14-16-31)19-5-7-20(8-6-19)32(36)37/h1-12H,13-16H2,(H2,28,29,33,34,35)
InChIKeyKTPFSPDDZUMWHL-UHFFFAOYSA-N
XLogP3.53
TPSA134.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.40
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione (CID 11307739) is 5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(c2ccc(Oc3ccc(Br)cc3)cc2)(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1.
What is the InChIKey of 5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione?
The InChIKey is KTPFSPDDZUMWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN5O6/c27-18-3-11-22(12-4-18)38-21-9-1-17(2-10-21)26(23(33)28-25(35)29-24(26)34)31-15-13-30(14-16-31)19-5-7-20(8-6-19)32(36)37/h1-12H,13-16H2,(H2,28,29,33,34,35).
What are the key properties of 5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione?
5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione has a molecular weight of 580.40 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 11307739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).