(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione

C21H14N4O7 — CID 126397281

IUPAC(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)o1
InChIInChI=1S/C21H14N4O7/c1-31-17-4-2-13(25(29)30)10-15(17)18-5-3-14(32-18)11-16-19(26)23-21(28)24(20(16)27)12-6-8-22-9-7-12/h2-11H,1H3,(H,23,26,28)/b16-11+
InChIKeyNIDPHDXJYSBNKM-LFIBNONCSA-N
MW434.36 g/mol
LogP2.92
Rot. Bonds5

About (5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione

(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione (PubChem CID 126397281) has the molecular formula C21H14N4O7 and a molecular weight of 434.36 g/mol. Its IUPAC name is (5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
PubChem CID126397281
Molecular FormulaC21H14N4O7
Molecular Weight434.36 g/mol
Exact Mass434.09
IUPAC Name(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)o1
InChIInChI=1S/C21H14N4O7/c1-31-17-4-2-13(25(29)30)10-15(17)18-5-3-14(32-18)11-16-19(26)23-21(28)24(20(16)27)12-6-8-22-9-7-12/h2-11H,1H3,(H,23,26,28)/b16-11+
InChIKeyNIDPHDXJYSBNKM-LFIBNONCSA-N
XLogP2.92
TPSA144.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2263705
1-cyclohexyl-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3974760
(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126179451
1-(3,4-dimethylphenyl)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1344172
(5E)-1-(2,5-dimethylphenyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126253247
1-(3,5-dimethylphenyl)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1109552
1-(furan-2-ylmethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3445213
1-(4-fluorophenyl)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1313290
(5E)-1-(4-bromophenyl)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 98114738
1-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1109592
(5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1358039
(5E)-1-(4-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1362929

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione (CID 126397281) is (5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione is COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)o1.
What is the InChIKey of (5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
The InChIKey is NIDPHDXJYSBNKM-LFIBNONCSA-N. The full InChI is InChI=1S/C21H14N4O7/c1-31-17-4-2-13(25(29)30)10-15(17)18-5-3-14(32-18)11-16-19(26)23-21(28)24(20(16)27)12-6-8-22-9-7-12/h2-11H,1H3,(H,23,26,28)/b16-11+.
What are the key properties of (5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 434.36 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126397281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).