2-(2-chloro-4-fluorophenyl)-4-methylpyrimidine-5-carboxylic acid

C12H8ClFN2O2 — CID 55152616

IUPAC2-(2-chloro-4-fluorophenyl)-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(-c2ccc(F)cc2Cl)ncc1C(=O)O
InChIInChI=1S/C12H8ClFN2O2/c1-6-9(12(17)18)5-15-11(16-6)8-3-2-7(14)4-10(8)13/h2-5H,1H3,(H,17,18)
InChIKeyVSHVGPHBXCWHQQ-UHFFFAOYSA-N
MW266.66 g/mol
LogP2.94
Rot. Bonds2

About 2-(2-chloro-4-fluorophenyl)-4-methylpyrimidine-5-carboxylic acid

2-(2-chloro-4-fluorophenyl)-4-methylpyrimidine-5-carboxylic acid (PubChem CID 55152616) has the molecular formula C12H8ClFN2O2 and a molecular weight of 266.66 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-4-methylpyrimidine-5-carboxylic acid
PubChem CID55152616
Molecular FormulaC12H8ClFN2O2
Molecular Weight266.66 g/mol
Exact Mass266.03
IUPAC Name2-(2-chloro-4-fluorophenyl)-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(-c2ccc(F)cc2Cl)ncc1C(=O)O
InChIInChI=1S/C12H8ClFN2O2/c1-6-9(12(17)18)5-15-11(16-6)8-3-2-7(14)4-10(8)13/h2-5H,1H3,(H,17,18)
InChIKeyVSHVGPHBXCWHQQ-UHFFFAOYSA-N
XLogP2.94
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.66
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-4-methylpyrimidine-5-carboxylic acid (CID 55152616) is 2-(2-chloro-4-fluorophenyl)-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-4-methylpyrimidine-5-carboxylic acid is Cc1nc(-c2ccc(F)cc2Cl)ncc1C(=O)O.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is VSHVGPHBXCWHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN2O2/c1-6-9(12(17)18)5-15-11(16-6)8-3-2-7(14)4-10(8)13/h2-5H,1H3,(H,17,18).
What are the key properties of 2-(2-chloro-4-fluorophenyl)-4-methylpyrimidine-5-carboxylic acid?
2-(2-chloro-4-fluorophenyl)-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 266.66 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 55152616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).