2-chloro-5-fluoro-1H-pyrimidine-2-carboxylic acid

C5H4ClFN2O2 — CID 154024008

IUPAC2-chloro-5-fluoro-1H-pyrimidine-2-carboxylic acid
SMILESO=C(O)C1(Cl)N=CC(F)=CN1
InChIInChI=1S/C5H4ClFN2O2/c6-5(4(10)11)8-1-3(7)2-9-5/h1-2,8H,(H,10,11)
InChIKeyWRUOKRODGIMPFK-UHFFFAOYSA-N
MW178.55 g/mol
LogP0.45
Rot. Bonds1

About 2-chloro-5-fluoro-1H-pyrimidine-2-carboxylic acid

2-chloro-5-fluoro-1H-pyrimidine-2-carboxylic acid (PubChem CID 154024008) has the molecular formula C5H4ClFN2O2 and a molecular weight of 178.55 g/mol. Its IUPAC name is 2-chloro-5-fluoro-1H-pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name2-chloro-5-fluoro-1H-pyrimidine-2-carboxylic acid
PubChem CID154024008
Molecular FormulaC5H4ClFN2O2
Molecular Weight178.55 g/mol
Exact Mass177.99
IUPAC Name2-chloro-5-fluoro-1H-pyrimidine-2-carboxylic acid
SMILESO=C(O)C1(Cl)N=CC(F)=CN1
InChIInChI=1S/C5H4ClFN2O2/c6-5(4(10)11)8-1-3(7)2-9-5/h1-2,8H,(H,10,11)
InChIKeyWRUOKRODGIMPFK-UHFFFAOYSA-N
XLogP0.45
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.55
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-1H-pyrimidine-2-carboxylic acid?
The IUPAC name of 2-chloro-5-fluoro-1H-pyrimidine-2-carboxylic acid (CID 154024008) is 2-chloro-5-fluoro-1H-pyrimidine-2-carboxylic acid.
What is the SMILES notation for 2-chloro-5-fluoro-1H-pyrimidine-2-carboxylic acid?
The canonical SMILES for 2-chloro-5-fluoro-1H-pyrimidine-2-carboxylic acid is O=C(O)C1(Cl)N=CC(F)=CN1.
What is the InChIKey of 2-chloro-5-fluoro-1H-pyrimidine-2-carboxylic acid?
The InChIKey is WRUOKRODGIMPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClFN2O2/c6-5(4(10)11)8-1-3(7)2-9-5/h1-2,8H,(H,10,11).
What are the key properties of 2-chloro-5-fluoro-1H-pyrimidine-2-carboxylic acid?
2-chloro-5-fluoro-1H-pyrimidine-2-carboxylic acid has a molecular weight of 178.55 g/mol, XLogP of 0.45, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-1H-pyrimidine-2-carboxylic acid is sourced from PubChem (CID 154024008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).