1-(2,5-diethoxyphenyl)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

C21H23N3O6 — CID 2892188

IUPAC1-(2,5-diethoxyphenyl)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccc(OCC)c(N2C(=O)NC(=O)C(=Cc3ccc(N(C)C)o3)C2=O)c1
InChIInChI=1S/C21H23N3O6/c1-5-28-13-7-9-17(29-6-2)16(12-13)24-20(26)15(19(25)22-21(24)27)11-14-8-10-18(30-14)23(3)4/h7-12H,5-6H2,1-4H3,(H,22,25,27)
InChIKeyAQPOGMODOGSMGK-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.81
Rot. Bonds7

About 1-(2,5-diethoxyphenyl)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

1-(2,5-diethoxyphenyl)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2892188) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is 1-(2,5-diethoxyphenyl)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2,5-diethoxyphenyl)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2892188
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name1-(2,5-diethoxyphenyl)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccc(OCC)c(N2C(=O)NC(=O)C(=Cc3ccc(N(C)C)o3)C2=O)c1
InChIInChI=1S/C21H23N3O6/c1-5-28-13-7-9-17(29-6-2)16(12-13)24-20(26)15(19(25)22-21(24)27)11-14-8-10-18(30-14)23(3)4/h7-12H,5-6H2,1-4H3,(H,22,25,27)
InChIKeyAQPOGMODOGSMGK-UHFFFAOYSA-N
XLogP2.81
TPSA101.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-(2,5-diethoxyphenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3374466
(5Z)-1-(2,5-diethoxyphenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5452913
(5E)-1-(2,5-diethoxyphenyl)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124601152
(5E)-1-(2,5-diethoxyphenyl)-5-[[4-[(4-methylphenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124531991
ethyl 2-[2,6-dibromo-4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 124601034
(5Z)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21229839
1-(4-bromo-3-methylphenyl)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1365872
(5E)-1-(2-ethoxyphenyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126248889
(5E)-5-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 124532146
(5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 124531798
(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 124601192
(5E)-1-(2-ethoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126250800

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diethoxyphenyl)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(2,5-diethoxyphenyl)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 2892188) is 1-(2,5-diethoxyphenyl)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(2,5-diethoxyphenyl)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(2,5-diethoxyphenyl)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is CCOc1ccc(OCC)c(N2C(=O)NC(=O)C(=Cc3ccc(N(C)C)o3)C2=O)c1.
What is the InChIKey of 1-(2,5-diethoxyphenyl)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is AQPOGMODOGSMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-5-28-13-7-9-17(29-6-2)16(12-13)24-20(26)15(19(25)22-21(24)27)11-14-8-10-18(30-14)23(3)4/h7-12H,5-6H2,1-4H3,(H,22,25,27).
What are the key properties of 1-(2,5-diethoxyphenyl)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
1-(2,5-diethoxyphenyl)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 413.43 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diethoxyphenyl)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2892188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).