2-amino-6-fluoro-4-pyrimidin-2-ylbenzoic acid

C11H8FN3O2 — CID 165451224

IUPAC2-amino-6-fluoro-4-pyrimidin-2-ylbenzoic acid
SMILESNc1cc(-c2ncccn2)cc(F)c1C(=O)O
InChIInChI=1S/C11H8FN3O2/c12-7-4-6(10-14-2-1-3-15-10)5-8(13)9(7)11(16)17/h1-5H,13H2,(H,16,17)
InChIKeyABXZEFSYXBZNOF-UHFFFAOYSA-N
MW233.20 g/mol
LogP1.56
Rot. Bonds2

About 2-amino-6-fluoro-4-pyrimidin-2-ylbenzoic acid

2-amino-6-fluoro-4-pyrimidin-2-ylbenzoic acid (PubChem CID 165451224) has the molecular formula C11H8FN3O2 and a molecular weight of 233.20 g/mol. Its IUPAC name is 2-amino-6-fluoro-4-pyrimidin-2-ylbenzoic acid.

Molecular Properties

Compound Name2-amino-6-fluoro-4-pyrimidin-2-ylbenzoic acid
PubChem CID165451224
Molecular FormulaC11H8FN3O2
Molecular Weight233.20 g/mol
Exact Mass233.06
IUPAC Name2-amino-6-fluoro-4-pyrimidin-2-ylbenzoic acid
SMILESNc1cc(-c2ncccn2)cc(F)c1C(=O)O
InChIInChI=1S/C11H8FN3O2/c12-7-4-6(10-14-2-1-3-15-10)5-8(13)9(7)11(16)17/h1-5H,13H2,(H,16,17)
InChIKeyABXZEFSYXBZNOF-UHFFFAOYSA-N
XLogP1.56
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.20
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-4-pyrimidin-2-ylbenzoic acid?
The IUPAC name of 2-amino-6-fluoro-4-pyrimidin-2-ylbenzoic acid (CID 165451224) is 2-amino-6-fluoro-4-pyrimidin-2-ylbenzoic acid.
What is the SMILES notation for 2-amino-6-fluoro-4-pyrimidin-2-ylbenzoic acid?
The canonical SMILES for 2-amino-6-fluoro-4-pyrimidin-2-ylbenzoic acid is Nc1cc(-c2ncccn2)cc(F)c1C(=O)O.
What is the InChIKey of 2-amino-6-fluoro-4-pyrimidin-2-ylbenzoic acid?
The InChIKey is ABXZEFSYXBZNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O2/c12-7-4-6(10-14-2-1-3-15-10)5-8(13)9(7)11(16)17/h1-5H,13H2,(H,16,17).
What are the key properties of 2-amino-6-fluoro-4-pyrimidin-2-ylbenzoic acid?
2-amino-6-fluoro-4-pyrimidin-2-ylbenzoic acid has a molecular weight of 233.20 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-4-pyrimidin-2-ylbenzoic acid is sourced from PubChem (CID 165451224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).