2-fluoro-2-(5-iodo-6-oxopyrimidin-1-yl)acetic acid

C6H4FIN2O3 — CID 81298304

IUPAC2-fluoro-2-(5-iodo-6-oxopyrimidin-1-yl)acetic acid
SMILESO=C(O)C(F)n1cncc(I)c1=O
InChIInChI=1S/C6H4FIN2O3/c7-4(6(12)13)10-2-9-1-3(8)5(10)11/h1-2,4H,(H,12,13)
InChIKeyNTVVNLMEQVDMIF-UHFFFAOYSA-N
MW298.01 g/mol
LogP0.40
Rot. Bonds2

About 2-fluoro-2-(5-iodo-6-oxopyrimidin-1-yl)acetic acid

2-fluoro-2-(5-iodo-6-oxopyrimidin-1-yl)acetic acid (PubChem CID 81298304) has the molecular formula C6H4FIN2O3 and a molecular weight of 298.01 g/mol. Its IUPAC name is 2-fluoro-2-(5-iodo-6-oxopyrimidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-fluoro-2-(5-iodo-6-oxopyrimidin-1-yl)acetic acid
PubChem CID81298304
Molecular FormulaC6H4FIN2O3
Molecular Weight298.01 g/mol
Exact Mass297.93
IUPAC Name2-fluoro-2-(5-iodo-6-oxopyrimidin-1-yl)acetic acid
SMILESO=C(O)C(F)n1cncc(I)c1=O
InChIInChI=1S/C6H4FIN2O3/c7-4(6(12)13)10-2-9-1-3(8)5(10)11/h1-2,4H,(H,12,13)
InChIKeyNTVVNLMEQVDMIF-UHFFFAOYSA-N
XLogP0.40
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.01
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(5-iodo-6-oxopyrimidin-1-yl)acetic acid?
The IUPAC name of 2-fluoro-2-(5-iodo-6-oxopyrimidin-1-yl)acetic acid (CID 81298304) is 2-fluoro-2-(5-iodo-6-oxopyrimidin-1-yl)acetic acid.
What is the SMILES notation for 2-fluoro-2-(5-iodo-6-oxopyrimidin-1-yl)acetic acid?
The canonical SMILES for 2-fluoro-2-(5-iodo-6-oxopyrimidin-1-yl)acetic acid is O=C(O)C(F)n1cncc(I)c1=O.
What is the InChIKey of 2-fluoro-2-(5-iodo-6-oxopyrimidin-1-yl)acetic acid?
The InChIKey is NTVVNLMEQVDMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4FIN2O3/c7-4(6(12)13)10-2-9-1-3(8)5(10)11/h1-2,4H,(H,12,13).
What are the key properties of 2-fluoro-2-(5-iodo-6-oxopyrimidin-1-yl)acetic acid?
2-fluoro-2-(5-iodo-6-oxopyrimidin-1-yl)acetic acid has a molecular weight of 298.01 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(5-iodo-6-oxopyrimidin-1-yl)acetic acid is sourced from PubChem (CID 81298304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).