2-(3-bromo-4-fluorophenyl)pyrimidine-4-carboxylic acid

C11H6BrFN2O2 — CID 82802423

IUPAC2-(3-bromo-4-fluorophenyl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ccc(F)c(Br)c2)n1
InChIInChI=1S/C11H6BrFN2O2/c12-7-5-6(1-2-8(7)13)10-14-4-3-9(15-10)11(16)17/h1-5H,(H,16,17)
InChIKeyMOOZZRZNFZNJAL-UHFFFAOYSA-N
MW297.08 g/mol
LogP2.74
Rot. Bonds2

About 2-(3-bromo-4-fluorophenyl)pyrimidine-4-carboxylic acid

2-(3-bromo-4-fluorophenyl)pyrimidine-4-carboxylic acid (PubChem CID 82802423) has the molecular formula C11H6BrFN2O2 and a molecular weight of 297.08 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)pyrimidine-4-carboxylic acid
PubChem CID82802423
Molecular FormulaC11H6BrFN2O2
Molecular Weight297.08 g/mol
Exact Mass295.96
IUPAC Name2-(3-bromo-4-fluorophenyl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ccc(F)c(Br)c2)n1
InChIInChI=1S/C11H6BrFN2O2/c12-7-5-6(1-2-8(7)13)10-14-4-3-9(15-10)11(16)17/h1-5H,(H,16,17)
InChIKeyMOOZZRZNFZNJAL-UHFFFAOYSA-N
XLogP2.74
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.08
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3-bromo-4-fluorophenyl)pyrimidine-4-carboxylic 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-(3-bromo-4-fluorophenyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)pyrimidine-4-carboxylic acid (CID 82802423) is 2-(3-bromo-4-fluorophenyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)pyrimidine-4-carboxylic acid is O=C(O)c1ccnc(-c2ccc(F)c(Br)c2)n1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)pyrimidine-4-carboxylic acid?
The InChIKey is MOOZZRZNFZNJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrFN2O2/c12-7-5-6(1-2-8(7)13)10-14-4-3-9(15-10)11(16)17/h1-5H,(H,16,17).
What are the key properties of 2-(3-bromo-4-fluorophenyl)pyrimidine-4-carboxylic acid?
2-(3-bromo-4-fluorophenyl)pyrimidine-4-carboxylic acid has a molecular weight of 297.08 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 82802423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).