4-oxo-2-(trifluoromethyl)-5H-pyrimidine-5-carboxylic acid

C6H3F3N2O3 — CID 76845644

IUPAC4-oxo-2-(trifluoromethyl)-5H-pyrimidine-5-carboxylic acid
SMILESO=C(O)C1C=NC(C(F)(F)F)=NC1=O
InChIInChI=1S/C6H3F3N2O3/c7-6(8,9)5-10-1-2(4(13)14)3(12)11-5/h1-2H,(H,13,14)
InChIKeyHTFNLCITKIEVGG-UHFFFAOYSA-N
MW208.09 g/mol
LogP0.26
Rot. Bonds1

About 4-oxo-2-(trifluoromethyl)-5H-pyrimidine-5-carboxylic acid

4-oxo-2-(trifluoromethyl)-5H-pyrimidine-5-carboxylic acid (PubChem CID 76845644) has the molecular formula C6H3F3N2O3 and a molecular weight of 208.09 g/mol. Its IUPAC name is 4-oxo-2-(trifluoromethyl)-5H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-oxo-2-(trifluoromethyl)-5H-pyrimidine-5-carboxylic acid
PubChem CID76845644
Molecular FormulaC6H3F3N2O3
Molecular Weight208.09 g/mol
Exact Mass208.01
IUPAC Name4-oxo-2-(trifluoromethyl)-5H-pyrimidine-5-carboxylic acid
SMILESO=C(O)C1C=NC(C(F)(F)F)=NC1=O
InChIInChI=1S/C6H3F3N2O3/c7-6(8,9)5-10-1-2(4(13)14)3(12)11-5/h1-2H,(H,13,14)
InChIKeyHTFNLCITKIEVGG-UHFFFAOYSA-N
XLogP0.26
TPSA79.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.09
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-(trifluoromethyl)-5H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-oxo-2-(trifluoromethyl)-5H-pyrimidine-5-carboxylic acid (CID 76845644) is 4-oxo-2-(trifluoromethyl)-5H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-oxo-2-(trifluoromethyl)-5H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-oxo-2-(trifluoromethyl)-5H-pyrimidine-5-carboxylic acid is O=C(O)C1C=NC(C(F)(F)F)=NC1=O.
What is the InChIKey of 4-oxo-2-(trifluoromethyl)-5H-pyrimidine-5-carboxylic acid?
The InChIKey is HTFNLCITKIEVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F3N2O3/c7-6(8,9)5-10-1-2(4(13)14)3(12)11-5/h1-2H,(H,13,14).
What are the key properties of 4-oxo-2-(trifluoromethyl)-5H-pyrimidine-5-carboxylic acid?
4-oxo-2-(trifluoromethyl)-5H-pyrimidine-5-carboxylic acid has a molecular weight of 208.09 g/mol, XLogP of 0.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-(trifluoromethyl)-5H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 76845644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).