ethyl 2-fluoro-2-(5-iodo-6-oxopyrimidin-1-yl)acetate

C8H8FIN2O3 — CID 81298420

IUPACethyl 2-fluoro-2-(5-iodo-6-oxopyrimidin-1-yl)acetate
SMILESCCOC(=O)C(F)n1cncc(I)c1=O
InChIInChI=1S/C8H8FIN2O3/c1-2-15-8(14)6(9)12-4-11-3-5(10)7(12)13/h3-4,6H,2H2,1H3
InChIKeyTTXPOIFFRMITGG-UHFFFAOYSA-N
MW326.07 g/mol
LogP0.88
Rot. Bonds3

About ethyl 2-fluoro-2-(5-iodo-6-oxopyrimidin-1-yl)acetate

ethyl 2-fluoro-2-(5-iodo-6-oxopyrimidin-1-yl)acetate (PubChem CID 81298420) has the molecular formula C8H8FIN2O3 and a molecular weight of 326.07 g/mol. Its IUPAC name is ethyl 2-fluoro-2-(5-iodo-6-oxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-(5-iodo-6-oxopyrimidin-1-yl)acetate
PubChem CID81298420
Molecular FormulaC8H8FIN2O3
Molecular Weight326.07 g/mol
Exact Mass325.96
IUPAC Nameethyl 2-fluoro-2-(5-iodo-6-oxopyrimidin-1-yl)acetate
SMILESCCOC(=O)C(F)n1cncc(I)c1=O
InChIInChI=1S/C8H8FIN2O3/c1-2-15-8(14)6(9)12-4-11-3-5(10)7(12)13/h3-4,6H,2H2,1H3
InChIKeyTTXPOIFFRMITGG-UHFFFAOYSA-N
XLogP0.88
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.07
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-(5-iodo-6-oxopyrimidin-1-yl)acetate?
The IUPAC name of ethyl 2-fluoro-2-(5-iodo-6-oxopyrimidin-1-yl)acetate (CID 81298420) is ethyl 2-fluoro-2-(5-iodo-6-oxopyrimidin-1-yl)acetate.
What is the SMILES notation for ethyl 2-fluoro-2-(5-iodo-6-oxopyrimidin-1-yl)acetate?
The canonical SMILES for ethyl 2-fluoro-2-(5-iodo-6-oxopyrimidin-1-yl)acetate is CCOC(=O)C(F)n1cncc(I)c1=O.
What is the InChIKey of ethyl 2-fluoro-2-(5-iodo-6-oxopyrimidin-1-yl)acetate?
The InChIKey is TTXPOIFFRMITGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FIN2O3/c1-2-15-8(14)6(9)12-4-11-3-5(10)7(12)13/h3-4,6H,2H2,1H3.
What are the key properties of ethyl 2-fluoro-2-(5-iodo-6-oxopyrimidin-1-yl)acetate?
ethyl 2-fluoro-2-(5-iodo-6-oxopyrimidin-1-yl)acetate has a molecular weight of 326.07 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-(5-iodo-6-oxopyrimidin-1-yl)acetate is sourced from PubChem (CID 81298420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).