6-(4-chlorophenyl)-2-(2-fluoro-4-pyridinyl)pyrimidine-4-carboxylic acid

C16H9ClFN3O2 — CID 165389654

IUPAC6-(4-chlorophenyl)-2-(2-fluoro-4-pyridinyl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(Cl)cc2)nc(-c2ccnc(F)c2)n1
InChIInChI=1S/C16H9ClFN3O2/c17-11-3-1-9(2-4-11)12-8-13(16(22)23)21-15(20-12)10-5-6-19-14(18)7-10/h1-8H,(H,22,23)
InChIKeyRXCCLSXGWNCVNE-UHFFFAOYSA-N
MW329.72 g/mol
LogP3.70
Rot. Bonds3

About 6-(4-chlorophenyl)-2-(2-fluoro-4-pyridinyl)pyrimidine-4-carboxylic acid

6-(4-chlorophenyl)-2-(2-fluoro-4-pyridinyl)pyrimidine-4-carboxylic acid (PubChem CID 165389654) has the molecular formula C16H9ClFN3O2 and a molecular weight of 329.72 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-(2-fluoro-4-pyridinyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-(2-fluoro-4-pyridinyl)pyrimidine-4-carboxylic acid
PubChem CID165389654
Molecular FormulaC16H9ClFN3O2
Molecular Weight329.72 g/mol
Exact Mass329.04
IUPAC Name6-(4-chlorophenyl)-2-(2-fluoro-4-pyridinyl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(Cl)cc2)nc(-c2ccnc(F)c2)n1
InChIInChI=1S/C16H9ClFN3O2/c17-11-3-1-9(2-4-11)12-8-13(16(22)23)21-15(20-12)10-5-6-19-14(18)7-10/h1-8H,(H,22,23)
InChIKeyRXCCLSXGWNCVNE-UHFFFAOYSA-N
XLogP3.70
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.72
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-(2-fluoro-4-pyridinyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 6-(4-chlorophenyl)-2-(2-fluoro-4-pyridinyl)pyrimidine-4-carboxylic acid (CID 165389654) is 6-(4-chlorophenyl)-2-(2-fluoro-4-pyridinyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-(4-chlorophenyl)-2-(2-fluoro-4-pyridinyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-(4-chlorophenyl)-2-(2-fluoro-4-pyridinyl)pyrimidine-4-carboxylic acid is O=C(O)c1cc(-c2ccc(Cl)cc2)nc(-c2ccnc(F)c2)n1.
What is the InChIKey of 6-(4-chlorophenyl)-2-(2-fluoro-4-pyridinyl)pyrimidine-4-carboxylic acid?
The InChIKey is RXCCLSXGWNCVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClFN3O2/c17-11-3-1-9(2-4-11)12-8-13(16(22)23)21-15(20-12)10-5-6-19-14(18)7-10/h1-8H,(H,22,23).
What are the key properties of 6-(4-chlorophenyl)-2-(2-fluoro-4-pyridinyl)pyrimidine-4-carboxylic acid?
6-(4-chlorophenyl)-2-(2-fluoro-4-pyridinyl)pyrimidine-4-carboxylic acid has a molecular weight of 329.72 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-(2-fluoro-4-pyridinyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 165389654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).