2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid

C12H9FN2O2 — CID 81278277

IUPAC2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid
SMILESCc1cc(F)ccc1-c1nccc(C(=O)O)n1
InChIInChI=1S/C12H9FN2O2/c1-7-6-8(13)2-3-9(7)11-14-5-4-10(15-11)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyBXZONYPIDYXLBK-UHFFFAOYSA-N
MW232.21 g/mol
LogP2.29
Rot. Bonds2

About 2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid

2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid (PubChem CID 81278277) has the molecular formula C12H9FN2O2 and a molecular weight of 232.21 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid
PubChem CID81278277
Molecular FormulaC12H9FN2O2
Molecular Weight232.21 g/mol
Exact Mass232.06
IUPAC Name2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid
SMILESCc1cc(F)ccc1-c1nccc(C(=O)O)n1
InChIInChI=1S/C12H9FN2O2/c1-7-6-8(13)2-3-9(7)11-14-5-4-10(15-11)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyBXZONYPIDYXLBK-UHFFFAOYSA-N
XLogP2.29
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid (CID 81278277) is 2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid is Cc1cc(F)ccc1-c1nccc(C(=O)O)n1.
What is the InChIKey of 2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid?
The InChIKey is BXZONYPIDYXLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O2/c1-7-6-8(13)2-3-9(7)11-14-5-4-10(15-11)12(16)17/h2-6H,1H3,(H,16,17).
What are the key properties of 2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid?
2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid has a molecular weight of 232.21 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 81278277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).