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

C22H24BrN5O4 — CID 11156328

IUPAC5-[4-(2-aminoethyl)piperazin-1-yl]-5-[4-(4-bromophenoxy)phenyl]-1,3-diazinane-2,4,6-trione
SMILESNCCN1CCN(C2(c3ccc(Oc4ccc(Br)cc4)cc3)C(=O)NC(=O)NC2=O)CC1
InChIInChI=1S/C22H24BrN5O4/c23-16-3-7-18(8-4-16)32-17-5-1-15(2-6-17)22(19(29)25-21(31)26-20(22)30)28-13-11-27(10-9-24)12-14-28/h1-8H,9-14,24H2,(H2,25,26,29,30,31)
InChIKeyIUOUVCOHELGZDO-UHFFFAOYSA-N
MW502.37 g/mol
LogP1.38
Rot. Bonds6

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

5-[4-(2-aminoethyl)piperazin-1-yl]-5-[4-(4-bromophenoxy)phenyl]-1,3-diazinane-2,4,6-trione (PubChem CID 11156328) has the molecular formula C22H24BrN5O4 and a molecular weight of 502.37 g/mol. Its IUPAC name is 5-[4-(2-aminoethyl)piperazin-1-yl]-5-[4-(4-bromophenoxy)phenyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[4-(2-aminoethyl)piperazin-1-yl]-5-[4-(4-bromophenoxy)phenyl]-1,3-diazinane-2,4,6-trione
PubChem CID11156328
Molecular FormulaC22H24BrN5O4
Molecular Weight502.37 g/mol
Exact Mass501.10
IUPAC Name5-[4-(2-aminoethyl)piperazin-1-yl]-5-[4-(4-bromophenoxy)phenyl]-1,3-diazinane-2,4,6-trione
SMILESNCCN1CCN(C2(c3ccc(Oc4ccc(Br)cc4)cc3)C(=O)NC(=O)NC2=O)CC1
InChIInChI=1S/C22H24BrN5O4/c23-16-3-7-18(8-4-16)32-17-5-1-15(2-6-17)22(19(29)25-21(31)26-20(22)30)28-13-11-27(10-9-24)12-14-28/h1-8H,9-14,24H2,(H2,25,26,29,30,31)
InChIKeyIUOUVCOHELGZDO-UHFFFAOYSA-N
XLogP1.38
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.37
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(2-aminoethyl)piperazin-1-yl]-5-[4-(4-bromophenoxy)phenyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[4-(2-aminoethyl)piperazin-1-yl]-5-[4-(4-bromophenoxy)phenyl]-1,3-diazinane-2,4,6-trione (CID 11156328) is 5-[4-(2-aminoethyl)piperazin-1-yl]-5-[4-(4-bromophenoxy)phenyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[4-(2-aminoethyl)piperazin-1-yl]-5-[4-(4-bromophenoxy)phenyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[4-(2-aminoethyl)piperazin-1-yl]-5-[4-(4-bromophenoxy)phenyl]-1,3-diazinane-2,4,6-trione is NCCN1CCN(C2(c3ccc(Oc4ccc(Br)cc4)cc3)C(=O)NC(=O)NC2=O)CC1.
What is the InChIKey of 5-[4-(2-aminoethyl)piperazin-1-yl]-5-[4-(4-bromophenoxy)phenyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is IUOUVCOHELGZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN5O4/c23-16-3-7-18(8-4-16)32-17-5-1-15(2-6-17)22(19(29)25-21(31)26-20(22)30)28-13-11-27(10-9-24)12-14-28/h1-8H,9-14,24H2,(H2,25,26,29,30,31).
What are the key properties of 5-[4-(2-aminoethyl)piperazin-1-yl]-5-[4-(4-bromophenoxy)phenyl]-1,3-diazinane-2,4,6-trione?
5-[4-(2-aminoethyl)piperazin-1-yl]-5-[4-(4-bromophenoxy)phenyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 502.37 g/mol, XLogP of 1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-aminoethyl)piperazin-1-yl]-5-[4-(4-bromophenoxy)phenyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 11156328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).