(5E)-5-[(4-methylpiperazin-1-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione

C16H18N4O3 — CID 91820818

IUPAC(5E)-5-[(4-methylpiperazin-1-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
SMILESCN1CCN(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)CC1
InChIInChI=1S/C16H18N4O3/c1-18-7-9-19(10-8-18)11-13-14(21)17-16(23)20(15(13)22)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,17,21,23)/b13-11+
InChIKeyOFMLDZDIGQKPNA-ACCUITESSA-N
MW314.34 g/mol
LogP0.40
Rot. Bonds2

About (5E)-5-[(4-methylpiperazin-1-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione

(5E)-5-[(4-methylpiperazin-1-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 91820818) has the molecular formula C16H18N4O3 and a molecular weight of 314.34 g/mol. Its IUPAC name is (5E)-5-[(4-methylpiperazin-1-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(4-methylpiperazin-1-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
PubChem CID91820818
Molecular FormulaC16H18N4O3
Molecular Weight314.34 g/mol
Exact Mass314.14
IUPAC Name(5E)-5-[(4-methylpiperazin-1-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
SMILESCN1CCN(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)CC1
InChIInChI=1S/C16H18N4O3/c1-18-7-9-19(10-8-18)11-13-14(21)17-16(23)20(15(13)22)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,17,21,23)/b13-11+
InChIKeyOFMLDZDIGQKPNA-ACCUITESSA-N
XLogP0.40
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-methylpiperazin-1-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 75137192
(3E)-3-[(4-methylpiperazin-1-yl)methylidene]-1H-indol-2-one
CID 113195888
5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 944228
(5E)-5-[(4-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2054849
(5E)-1-phenyl-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6228822
(5Z)-5-(1,2-dihydroacenaphthylen-5-ylmethylidene)-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2225624
(5E)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 73253712
(3E)-6-methyl-3-[(4-methylpiperazin-1-yl)methylidene]-1H-indol-2-one
CID 113196779
(5Z)-5-[(4-benzylpiperazin-4-ium-1-yl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 8990410
(5Z)-5-[(3-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 873247
(5E)-1-(4-fluorophenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50874249
5-[(3-hydroxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 873245

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-methylpiperazin-1-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(4-methylpiperazin-1-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione (CID 91820818) is (5E)-5-[(4-methylpiperazin-1-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(4-methylpiperazin-1-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(4-methylpiperazin-1-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione is CN1CCN(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)CC1.
What is the InChIKey of (5E)-5-[(4-methylpiperazin-1-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
The InChIKey is OFMLDZDIGQKPNA-ACCUITESSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-18-7-9-19(10-8-18)11-13-14(21)17-16(23)20(15(13)22)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,17,21,23)/b13-11+.
What are the key properties of (5E)-5-[(4-methylpiperazin-1-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
(5E)-5-[(4-methylpiperazin-1-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 314.34 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-methylpiperazin-1-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 91820818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).