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

C20H19BrN4O4 — CID 11317090

IUPAC5-[4-(4-bromophenoxy)phenyl]-5-piperazin-1-yl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(c2ccc(Oc3ccc(Br)cc3)cc2)(N2CCNCC2)C(=O)N1
InChIInChI=1S/C20H19BrN4O4/c21-14-3-7-16(8-4-14)29-15-5-1-13(2-6-15)20(25-11-9-22-10-12-25)17(26)23-19(28)24-18(20)27/h1-8,22H,9-12H2,(H2,23,24,26,27,28)
InChIKeyQGNGZCPBWQOYKN-UHFFFAOYSA-N
MW459.30 g/mol
LogP1.71
Rot. Bonds4

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

5-[4-(4-bromophenoxy)phenyl]-5-piperazin-1-yl-1,3-diazinane-2,4,6-trione (PubChem CID 11317090) has the molecular formula C20H19BrN4O4 and a molecular weight of 459.30 g/mol. Its IUPAC name is 5-[4-(4-bromophenoxy)phenyl]-5-piperazin-1-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[4-(4-bromophenoxy)phenyl]-5-piperazin-1-yl-1,3-diazinane-2,4,6-trione
PubChem CID11317090
Molecular FormulaC20H19BrN4O4
Molecular Weight459.30 g/mol
Exact Mass458.06
IUPAC Name5-[4-(4-bromophenoxy)phenyl]-5-piperazin-1-yl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(c2ccc(Oc3ccc(Br)cc3)cc2)(N2CCNCC2)C(=O)N1
InChIInChI=1S/C20H19BrN4O4/c21-14-3-7-16(8-4-14)29-15-5-1-13(2-6-15)20(25-11-9-22-10-12-25)17(26)23-19(28)24-18(20)27/h1-8,22H,9-12H2,(H2,23,24,26,27,28)
InChIKeyQGNGZCPBWQOYKN-UHFFFAOYSA-N
XLogP1.71
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-bromophenoxy)phenyl]-5-piperazin-1-yl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[4-(4-bromophenoxy)phenyl]-5-piperazin-1-yl-1,3-diazinane-2,4,6-trione (CID 11317090) is 5-[4-(4-bromophenoxy)phenyl]-5-piperazin-1-yl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[4-(4-bromophenoxy)phenyl]-5-piperazin-1-yl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[4-(4-bromophenoxy)phenyl]-5-piperazin-1-yl-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(c2ccc(Oc3ccc(Br)cc3)cc2)(N2CCNCC2)C(=O)N1.
What is the InChIKey of 5-[4-(4-bromophenoxy)phenyl]-5-piperazin-1-yl-1,3-diazinane-2,4,6-trione?
The InChIKey is QGNGZCPBWQOYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O4/c21-14-3-7-16(8-4-14)29-15-5-1-13(2-6-15)20(25-11-9-22-10-12-25)17(26)23-19(28)24-18(20)27/h1-8,22H,9-12H2,(H2,23,24,26,27,28).
What are the key properties of 5-[4-(4-bromophenoxy)phenyl]-5-piperazin-1-yl-1,3-diazinane-2,4,6-trione?
5-[4-(4-bromophenoxy)phenyl]-5-piperazin-1-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 459.30 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-bromophenoxy)phenyl]-5-piperazin-1-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 11317090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).