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

C17H19N5O5 — CID 4886334

IUPAC5-[[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCN1CCN(c2ccc([N+](=O)[O-])cc2C=C2C(=O)NC(=O)NC2=O)CC1
InChIInChI=1S/C17H19N5O5/c1-2-20-5-7-21(8-6-20)14-4-3-12(22(26)27)9-11(14)10-13-15(23)18-17(25)19-16(13)24/h3-4,9-10H,2,5-8H2,1H3,(H2,18,19,23,24,25)
InChIKeyHSPPVBFCIAQZTE-UHFFFAOYSA-N
MW373.37 g/mol
LogP0.49
Rot. Bonds4

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

5-[[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 4886334) has the molecular formula C17H19N5O5 and a molecular weight of 373.37 g/mol. Its IUPAC name is 5-[[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID4886334
Molecular FormulaC17H19N5O5
Molecular Weight373.37 g/mol
Exact Mass373.14
IUPAC Name5-[[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCN1CCN(c2ccc([N+](=O)[O-])cc2C=C2C(=O)NC(=O)NC2=O)CC1
InChIInChI=1S/C17H19N5O5/c1-2-20-5-7-21(8-6-20)14-4-3-12(22(26)27)9-11(14)10-13-15(23)18-17(25)19-16(13)24/h3-4,9-10H,2,5-8H2,1H3,(H2,18,19,23,24,25)
InChIKeyHSPPVBFCIAQZTE-UHFFFAOYSA-N
XLogP0.49
TPSA124.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 50.49
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_A(478)', '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-[[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 4886334) is 5-[[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione is CCN1CCN(c2ccc([N+](=O)[O-])cc2C=C2C(=O)NC(=O)NC2=O)CC1.
What is the InChIKey of 5-[[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is HSPPVBFCIAQZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O5/c1-2-20-5-7-21(8-6-20)14-4-3-12(22(26)27)9-11(14)10-13-15(23)18-17(25)19-16(13)24/h3-4,9-10H,2,5-8H2,1H3,(H2,18,19,23,24,25).
What are the key properties of 5-[[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 373.37 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4886334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).