2-(2-fluoropyrimidin-4-yl)-2-oxoacetic acid

C6H3FN2O3 — CID 67258472

IUPAC2-(2-fluoropyrimidin-4-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccnc(F)n1
InChIInChI=1S/C6H3FN2O3/c7-6-8-2-1-3(9-6)4(10)5(11)12/h1-2H,(H,11,12)
InChIKeyWMWRSYZXTFAOMF-UHFFFAOYSA-N
MW170.10 g/mol
LogP-0.12
Rot. Bonds2

About 2-(2-fluoropyrimidin-4-yl)-2-oxoacetic acid

2-(2-fluoropyrimidin-4-yl)-2-oxoacetic acid (PubChem CID 67258472) has the molecular formula C6H3FN2O3 and a molecular weight of 170.10 g/mol. Its IUPAC name is 2-(2-fluoropyrimidin-4-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(2-fluoropyrimidin-4-yl)-2-oxoacetic acid
PubChem CID67258472
Molecular FormulaC6H3FN2O3
Molecular Weight170.10 g/mol
Exact Mass170.01
IUPAC Name2-(2-fluoropyrimidin-4-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccnc(F)n1
InChIInChI=1S/C6H3FN2O3/c7-6-8-2-1-3(9-6)4(10)5(11)12/h1-2H,(H,11,12)
InChIKeyWMWRSYZXTFAOMF-UHFFFAOYSA-N
XLogP-0.12
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.10
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-fluoropyrimidin-4-yl)-2-oxoacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoropyrimidin-4-yl)-2-oxoacetic acid?
The IUPAC name of 2-(2-fluoropyrimidin-4-yl)-2-oxoacetic acid (CID 67258472) is 2-(2-fluoropyrimidin-4-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(2-fluoropyrimidin-4-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(2-fluoropyrimidin-4-yl)-2-oxoacetic acid is O=C(O)C(=O)c1ccnc(F)n1.
What is the InChIKey of 2-(2-fluoropyrimidin-4-yl)-2-oxoacetic acid?
The InChIKey is WMWRSYZXTFAOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3FN2O3/c7-6-8-2-1-3(9-6)4(10)5(11)12/h1-2H,(H,11,12).
What are the key properties of 2-(2-fluoropyrimidin-4-yl)-2-oxoacetic acid?
2-(2-fluoropyrimidin-4-yl)-2-oxoacetic acid has a molecular weight of 170.10 g/mol, XLogP of -0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoropyrimidin-4-yl)-2-oxoacetic acid is sourced from PubChem (CID 67258472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).