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

C23H25N3O6 — CID 3374466

IUPAC1-(2,5-diethoxyphenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccc(OCC)c(N2C(=O)NC(=O)C(=Cc3ccc(N4CCCC4)o3)C2=O)c1
InChIInChI=1S/C23H25N3O6/c1-3-30-15-7-9-19(31-4-2)18(14-15)26-22(28)17(21(27)24-23(26)29)13-16-8-10-20(32-16)25-11-5-6-12-25/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,24,27,29)
InChIKeyJAHMIOVOYBHGFU-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.34
Rot. Bonds7

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

1-(2,5-diethoxyphenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3374466) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is 1-(2,5-diethoxyphenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2,5-diethoxyphenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID3374466
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Name1-(2,5-diethoxyphenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccc(OCC)c(N2C(=O)NC(=O)C(=Cc3ccc(N4CCCC4)o3)C2=O)c1
InChIInChI=1S/C23H25N3O6/c1-3-30-15-7-9-19(31-4-2)18(14-15)26-22(28)17(21(27)24-23(26)29)13-16-8-10-20(32-16)25-11-5-6-12-25/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,24,27,29)
InChIKeyJAHMIOVOYBHGFU-UHFFFAOYSA-N
XLogP3.34
TPSA101.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.34
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-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2892188
1-(4-fluorophenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1344352
(5E)-1-(3,4-dichlorophenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6513456
(5Z)-1-(2,5-diethoxyphenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5452913
1-(1,3-benzodioxol-5-yl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1271427
(5E)-1-(2,5-diethoxyphenyl)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124601152
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
1-(3,5-dimethylphenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5209851
(5E)-1-(2-ethoxyphenyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126248889
(5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 124531972
(5E)-1-(2,5-diethoxyphenyl)-5-[[4-[(4-methylphenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124531991
(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

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diethoxyphenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(2,5-diethoxyphenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 3374466) is 1-(2,5-diethoxyphenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(2,5-diethoxyphenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(2,5-diethoxyphenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is CCOc1ccc(OCC)c(N2C(=O)NC(=O)C(=Cc3ccc(N4CCCC4)o3)C2=O)c1.
What is the InChIKey of 1-(2,5-diethoxyphenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is JAHMIOVOYBHGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-3-30-15-7-9-19(31-4-2)18(14-15)26-22(28)17(21(27)24-23(26)29)13-16-8-10-20(32-16)25-11-5-6-12-25/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,24,27,29).
What are the key properties of 1-(2,5-diethoxyphenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
1-(2,5-diethoxyphenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 439.47 g/mol, XLogP of 3.34, 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-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3374466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).