4-(3-fluoro-4-methylphenyl)pyrimidine-2-carboxylic acid

C12H9FN2O2 — CID 134137782

IUPAC4-(3-fluoro-4-methylphenyl)pyrimidine-2-carboxylic acid
SMILESCc1ccc(-c2ccnc(C(=O)O)n2)cc1F
InChIInChI=1S/C12H9FN2O2/c1-7-2-3-8(6-9(7)13)10-4-5-14-11(15-10)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyXBUSOYIWFYFCCN-UHFFFAOYSA-N
MW232.21 g/mol
LogP2.29
Rot. Bonds2

About 4-(3-fluoro-4-methylphenyl)pyrimidine-2-carboxylic acid

4-(3-fluoro-4-methylphenyl)pyrimidine-2-carboxylic acid (PubChem CID 134137782) has the molecular formula C12H9FN2O2 and a molecular weight of 232.21 g/mol. Its IUPAC name is 4-(3-fluoro-4-methylphenyl)pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-fluoro-4-methylphenyl)pyrimidine-2-carboxylic acid
PubChem CID134137782
Molecular FormulaC12H9FN2O2
Molecular Weight232.21 g/mol
Exact Mass232.06
IUPAC Name4-(3-fluoro-4-methylphenyl)pyrimidine-2-carboxylic acid
SMILESCc1ccc(-c2ccnc(C(=O)O)n2)cc1F
InChIInChI=1S/C12H9FN2O2/c1-7-2-3-8(6-9(7)13)10-4-5-14-11(15-10)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyXBUSOYIWFYFCCN-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 4-(3-fluoro-4-methylphenyl)pyrimidine-2-carboxylic acid?
The IUPAC name of 4-(3-fluoro-4-methylphenyl)pyrimidine-2-carboxylic acid (CID 134137782) is 4-(3-fluoro-4-methylphenyl)pyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-(3-fluoro-4-methylphenyl)pyrimidine-2-carboxylic acid?
The canonical SMILES for 4-(3-fluoro-4-methylphenyl)pyrimidine-2-carboxylic acid is Cc1ccc(-c2ccnc(C(=O)O)n2)cc1F.
What is the InChIKey of 4-(3-fluoro-4-methylphenyl)pyrimidine-2-carboxylic acid?
The InChIKey is XBUSOYIWFYFCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O2/c1-7-2-3-8(6-9(7)13)10-4-5-14-11(15-10)12(16)17/h2-6H,1H3,(H,16,17).
What are the key properties of 4-(3-fluoro-4-methylphenyl)pyrimidine-2-carboxylic acid?
4-(3-fluoro-4-methylphenyl)pyrimidine-2-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 4-(3-fluoro-4-methylphenyl)pyrimidine-2-carboxylic acid is sourced from PubChem (CID 134137782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).