2-(3-fluoroanilino)pyrimidine-5-carboxylic acid

C11H8FN3O2 — CID 82289991

IUPAC2-(3-fluoroanilino)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(Nc2cccc(F)c2)nc1
InChIInChI=1S/C11H8FN3O2/c12-8-2-1-3-9(4-8)15-11-13-5-7(6-14-11)10(16)17/h1-6H,(H,16,17)(H,13,14,15)
InChIKeyJMJFRQIKFFIVDZ-UHFFFAOYSA-N
MW233.20 g/mol
LogP2.06
Rot. Bonds3

About 2-(3-fluoroanilino)pyrimidine-5-carboxylic acid

2-(3-fluoroanilino)pyrimidine-5-carboxylic acid (PubChem CID 82289991) has the molecular formula C11H8FN3O2 and a molecular weight of 233.20 g/mol. Its IUPAC name is 2-(3-fluoroanilino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-fluoroanilino)pyrimidine-5-carboxylic acid
PubChem CID82289991
Molecular FormulaC11H8FN3O2
Molecular Weight233.20 g/mol
Exact Mass233.06
IUPAC Name2-(3-fluoroanilino)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(Nc2cccc(F)c2)nc1
InChIInChI=1S/C11H8FN3O2/c12-8-2-1-3-9(4-8)15-11-13-5-7(6-14-11)10(16)17/h1-6H,(H,16,17)(H,13,14,15)
InChIKeyJMJFRQIKFFIVDZ-UHFFFAOYSA-N
XLogP2.06
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.20
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoroanilino)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3-fluoroanilino)pyrimidine-5-carboxylic acid (CID 82289991) is 2-(3-fluoroanilino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3-fluoroanilino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3-fluoroanilino)pyrimidine-5-carboxylic acid is O=C(O)c1cnc(Nc2cccc(F)c2)nc1.
What is the InChIKey of 2-(3-fluoroanilino)pyrimidine-5-carboxylic acid?
The InChIKey is JMJFRQIKFFIVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O2/c12-8-2-1-3-9(4-8)15-11-13-5-7(6-14-11)10(16)17/h1-6H,(H,16,17)(H,13,14,15).
What are the key properties of 2-(3-fluoroanilino)pyrimidine-5-carboxylic acid?
2-(3-fluoroanilino)pyrimidine-5-carboxylic acid has a molecular weight of 233.20 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoroanilino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 82289991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).