[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide

C17H18IN3O5 — CID 14444237

IUPAC[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide
SMILESCc1cn(C2C=CC(COC(=O)c3ccc[n+](C)c3)O2)c(=O)[nH]c1=O.[I-]
InChIInChI=1S/C17H17N3O5.HI/c1-11-8-20(17(23)18-15(11)21)14-6-5-13(25-14)10-24-16(22)12-4-3-7-19(2)9-12;/h3-9,13-14H,10H2,1-2H3;1H
InChIKeyGGTKCPSUEREKDS-UHFFFAOYSA-N
MW471.25 g/mol
LogP-3.02
Rot. Bonds4

About [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide

[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide (PubChem CID 14444237) has the molecular formula C17H18IN3O5 and a molecular weight of 471.25 g/mol. Its IUPAC name is [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide.

Molecular Properties

Compound Name[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide
PubChem CID14444237
Molecular FormulaC17H18IN3O5
Molecular Weight471.25 g/mol
Exact Mass471.03
IUPAC Name[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide
SMILESCc1cn(C2C=CC(COC(=O)c3ccc[n+](C)c3)O2)c(=O)[nH]c1=O.[I-]
InChIInChI=1S/C17H17N3O5.HI/c1-11-8-20(17(23)18-15(11)21)14-6-5-13(25-14)10-24-16(22)12-4-3-7-19(2)9-12;/h3-9,13-14H,10H2,1-2H3;1H
InChIKeyGGTKCPSUEREKDS-UHFFFAOYSA-N
XLogP-3.02
TPSA94.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.25
LogP ≤ 5-3.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide?
The IUPAC name of [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide (CID 14444237) is [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide.
What is the SMILES notation for [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide?
The canonical SMILES for [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide is Cc1cn(C2C=CC(COC(=O)c3ccc[n+](C)c3)O2)c(=O)[nH]c1=O.[I-].
What is the InChIKey of [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide?
The InChIKey is GGTKCPSUEREKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5.HI/c1-11-8-20(17(23)18-15(11)21)14-6-5-13(25-14)10-24-16(22)12-4-3-7-19(2)9-12;/h3-9,13-14H,10H2,1-2H3;1H.
What are the key properties of [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide?
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide has a molecular weight of 471.25 g/mol, XLogP of -3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide is sourced from PubChem (CID 14444237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).