5-[[4-(4-benzoylpiperazin-1-yl)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione

C22H19N5O6 — CID 2922136

IUPAC5-[[4-(4-benzoylpiperazin-1-yl)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c([N+](=O)[O-])c2)C(=O)N1
InChIInChI=1S/C22H19N5O6/c28-19-16(20(29)24-22(31)23-19)12-14-6-7-17(18(13-14)27(32)33)25-8-10-26(11-9-25)21(30)15-4-2-1-3-5-15/h1-7,12-13H,8-11H2,(H2,23,24,28,29,31)
InChIKeyUTGBBDTZQIWCRL-UHFFFAOYSA-N
MW449.42 g/mol
LogP1.31
Rot. Bonds4

About 5-[[4-(4-benzoylpiperazin-1-yl)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione

5-[[4-(4-benzoylpiperazin-1-yl)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2922136) has the molecular formula C22H19N5O6 and a molecular weight of 449.42 g/mol. Its IUPAC name is 5-[[4-(4-benzoylpiperazin-1-yl)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[4-(4-benzoylpiperazin-1-yl)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2922136
Molecular FormulaC22H19N5O6
Molecular Weight449.42 g/mol
Exact Mass449.13
IUPAC Name5-[[4-(4-benzoylpiperazin-1-yl)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c([N+](=O)[O-])c2)C(=O)N1
InChIInChI=1S/C22H19N5O6/c28-19-16(20(29)24-22(31)23-19)12-14-6-7-17(18(13-14)27(32)33)25-8-10-26(11-9-25)21(30)15-4-2-1-3-5-15/h1-7,12-13H,8-11H2,(H2,23,24,28,29,31)
InChIKeyUTGBBDTZQIWCRL-UHFFFAOYSA-N
XLogP1.31
TPSA141.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-benzoylpiperazin-1-yl)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[4-(4-benzoylpiperazin-1-yl)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 2922136) is 5-[[4-(4-benzoylpiperazin-1-yl)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[4-(4-benzoylpiperazin-1-yl)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[4-(4-benzoylpiperazin-1-yl)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c([N+](=O)[O-])c2)C(=O)N1.
What is the InChIKey of 5-[[4-(4-benzoylpiperazin-1-yl)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is UTGBBDTZQIWCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O6/c28-19-16(20(29)24-22(31)23-19)12-14-6-7-17(18(13-14)27(32)33)25-8-10-26(11-9-25)21(30)15-4-2-1-3-5-15/h1-7,12-13H,8-11H2,(H2,23,24,28,29,31).
What are the key properties of 5-[[4-(4-benzoylpiperazin-1-yl)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[4-(4-benzoylpiperazin-1-yl)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 449.42 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-benzoylpiperazin-1-yl)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2922136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).