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

C12H8ClFN2O2 — CID 106511978

IUPAC5-chloro-2-(3-fluoro-4-methylphenyl)pyrimidine-4-carboxylic acid
SMILESCc1ccc(-c2ncc(Cl)c(C(=O)O)n2)cc1F
InChIInChI=1S/C12H8ClFN2O2/c1-6-2-3-7(4-9(6)14)11-15-5-8(13)10(16-11)12(17)18/h2-5H,1H3,(H,17,18)
InChIKeyQECYOMDRGKPXOM-UHFFFAOYSA-N
MW266.66 g/mol
LogP2.94
Rot. Bonds2

About 5-chloro-2-(3-fluoro-4-methylphenyl)pyrimidine-4-carboxylic acid

5-chloro-2-(3-fluoro-4-methylphenyl)pyrimidine-4-carboxylic acid (PubChem CID 106511978) has the molecular formula C12H8ClFN2O2 and a molecular weight of 266.66 g/mol. Its IUPAC name is 5-chloro-2-(3-fluoro-4-methylphenyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-(3-fluoro-4-methylphenyl)pyrimidine-4-carboxylic acid
PubChem CID106511978
Molecular FormulaC12H8ClFN2O2
Molecular Weight266.66 g/mol
Exact Mass266.03
IUPAC Name5-chloro-2-(3-fluoro-4-methylphenyl)pyrimidine-4-carboxylic acid
SMILESCc1ccc(-c2ncc(Cl)c(C(=O)O)n2)cc1F
InChIInChI=1S/C12H8ClFN2O2/c1-6-2-3-7(4-9(6)14)11-15-5-8(13)10(16-11)12(17)18/h2-5H,1H3,(H,17,18)
InChIKeyQECYOMDRGKPXOM-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 5-chloro-2-(3-fluoro-4-methylphenyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 5-chloro-2-(3-fluoro-4-methylphenyl)pyrimidine-4-carboxylic acid (CID 106511978) is 5-chloro-2-(3-fluoro-4-methylphenyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-chloro-2-(3-fluoro-4-methylphenyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-chloro-2-(3-fluoro-4-methylphenyl)pyrimidine-4-carboxylic acid is Cc1ccc(-c2ncc(Cl)c(C(=O)O)n2)cc1F.
What is the InChIKey of 5-chloro-2-(3-fluoro-4-methylphenyl)pyrimidine-4-carboxylic acid?
The InChIKey is QECYOMDRGKPXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN2O2/c1-6-2-3-7(4-9(6)14)11-15-5-8(13)10(16-11)12(17)18/h2-5H,1H3,(H,17,18).
What are the key properties of 5-chloro-2-(3-fluoro-4-methylphenyl)pyrimidine-4-carboxylic acid?
5-chloro-2-(3-fluoro-4-methylphenyl)pyrimidine-4-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 5-chloro-2-(3-fluoro-4-methylphenyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 106511978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).