(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

C20H21N3O4 — CID 1368822

IUPAC(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCN(CC)c1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)o1
InChIInChI=1S/C20H21N3O4/c1-4-22(5-2)17-11-10-15(27-17)12-16-18(24)21-20(26)23(19(16)25)14-8-6-13(3)7-9-14/h6-12H,4-5H2,1-3H3,(H,21,24,26)/b16-12+
InChIKeyLCFKJAOKJBLEEX-FOWTUZBSSA-N
MW367.41 g/mol
LogP3.10
Rot. Bonds5

About (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 1368822) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID1368822
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCN(CC)c1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)o1
InChIInChI=1S/C20H21N3O4/c1-4-22(5-2)17-11-10-15(27-17)12-16-18(24)21-20(26)23(19(16)25)14-8-6-13(3)7-9-14/h6-12H,4-5H2,1-3H3,(H,21,24,26)/b16-12+
InChIKeyLCFKJAOKJBLEEX-FOWTUZBSSA-N
XLogP3.10
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.10
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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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 1368822) is (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is CCN(CC)c1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)o1.
What is the InChIKey of (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is LCFKJAOKJBLEEX-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-4-22(5-2)17-11-10-15(27-17)12-16-18(24)21-20(26)23(19(16)25)14-8-6-13(3)7-9-14/h6-12H,4-5H2,1-3H3,(H,21,24,26)/b16-12+.
What are the key properties of (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 367.41 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1368822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).