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

C14H8IN3O4 — CID 126245479

IUPAC(5E)-5-[(5-iodofuran-2-yl)methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2cccnc2)C(=O)/C1=C/c1ccc(I)o1
InChIInChI=1S/C14H8IN3O4/c15-11-4-3-9(22-11)6-10-12(19)17-14(21)18(13(10)20)8-2-1-5-16-7-8/h1-7H,(H,17,19,21)/b10-6+
InChIKeyMNHAILPBUFMWPR-UXBLZVDNSA-N
MW409.14 g/mol
LogP1.95
Rot. Bonds2

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

(5E)-5-[(5-iodofuran-2-yl)methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione (PubChem CID 126245479) has the molecular formula C14H8IN3O4 and a molecular weight of 409.14 g/mol. Its IUPAC name is (5E)-5-[(5-iodofuran-2-yl)methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(5-iodofuran-2-yl)methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
PubChem CID126245479
Molecular FormulaC14H8IN3O4
Molecular Weight409.14 g/mol
Exact Mass408.96
IUPAC Name(5E)-5-[(5-iodofuran-2-yl)methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2cccnc2)C(=O)/C1=C/c1ccc(I)o1
InChIInChI=1S/C14H8IN3O4/c15-11-4-3-9(22-11)6-10-12(19)17-14(21)18(13(10)20)8-2-1-5-16-7-8/h1-7H,(H,17,19,21)/b10-6+
InChIKeyMNHAILPBUFMWPR-UXBLZVDNSA-N
XLogP1.95
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.14
LogP ≤ 51.95
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': 'iodine', '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-[(5-iodofuran-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1360306
ethyl 4-[5-[(E)-(2,4,6-trioxo-1-pyridin-3-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 126238592
(5E)-1-(2,3-dichlorophenyl)-5-[(5-iodofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2266296
(5E)-5-[(5-iodofuran-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7320294
(5E)-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
CID 126236951
(5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
CID 126239318
1-(3-methoxyphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1353496
(5E)-1-(3,4-dimethylphenyl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6364455
1-(3-methylphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 704827
(5E)-1-(4-chlorophenyl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1345474
1-(3-bromophenyl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2889621
(5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
CID 126237087

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-iodofuran-2-yl)methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(5-iodofuran-2-yl)methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione (CID 126245479) is (5E)-5-[(5-iodofuran-2-yl)methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(5-iodofuran-2-yl)methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(5-iodofuran-2-yl)methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2cccnc2)C(=O)/C1=C/c1ccc(I)o1.
What is the InChIKey of (5E)-5-[(5-iodofuran-2-yl)methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione?
The InChIKey is MNHAILPBUFMWPR-UXBLZVDNSA-N. The full InChI is InChI=1S/C14H8IN3O4/c15-11-4-3-9(22-11)6-10-12(19)17-14(21)18(13(10)20)8-2-1-5-16-7-8/h1-7H,(H,17,19,21)/b10-6+.
What are the key properties of (5E)-5-[(5-iodofuran-2-yl)methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione?
(5E)-5-[(5-iodofuran-2-yl)methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 409.14 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-iodofuran-2-yl)methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126245479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).