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

C17H17N5O6 — CID 4969765

IUPAC5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2C=C2C(=O)NC(=O)NC2=O)CC1
InChIInChI=1S/C17H17N5O6/c1-10(23)20-4-6-21(7-5-20)14-3-2-12(22(27)28)8-11(14)9-13-15(24)18-17(26)19-16(13)25/h2-3,8-9H,4-7H2,1H3,(H2,18,19,24,25,26)
InChIKeyVKXWAMLSQMPKPN-UHFFFAOYSA-N
MW387.35 g/mol
LogP0.01
Rot. Bonds3

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

5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 4969765) has the molecular formula C17H17N5O6 and a molecular weight of 387.35 g/mol. Its IUPAC name is 5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID4969765
Molecular FormulaC17H17N5O6
Molecular Weight387.35 g/mol
Exact Mass387.12
IUPAC Name5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2C=C2C(=O)NC(=O)NC2=O)CC1
InChIInChI=1S/C17H17N5O6/c1-10(23)20-4-6-21(7-5-20)14-3-2-12(22(27)28)8-11(14)9-13-15(24)18-17(26)19-16(13)25/h2-3,8-9H,4-7H2,1H3,(H2,18,19,24,25,26)
InChIKeyVKXWAMLSQMPKPN-UHFFFAOYSA-N
XLogP0.01
TPSA141.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 50.01
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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Related Compounds

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CID 166631427
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CID 4976789
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CID 1902752
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CID 2922136
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CID 4886334
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CID 11984914
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CID 127045570
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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 4969765) is 5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione is CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2C=C2C(=O)NC(=O)NC2=O)CC1.
What is the InChIKey of 5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is VKXWAMLSQMPKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O6/c1-10(23)20-4-6-21(7-5-20)14-3-2-12(22(27)28)8-11(14)9-13-15(24)18-17(26)19-16(13)25/h2-3,8-9H,4-7H2,1H3,(H2,18,19,24,25,26).
What are the key properties of 5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 387.35 g/mol, XLogP of 0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4969765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).