4-(3-chloro-4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid

C11H6ClFN2O3 — CID 81346262

IUPAC4-(3-chloro-4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(F)c(Cl)c2)nc(=O)[nH]1
InChIInChI=1S/C11H6ClFN2O3/c12-6-3-5(1-2-7(6)13)8-4-9(10(16)17)15-11(18)14-8/h1-4H,(H,16,17)(H,14,15,18)
InChIKeyJOIFREPCFBPDMV-UHFFFAOYSA-N
MW268.63 g/mol
LogP1.93
Rot. Bonds2

About 4-(3-chloro-4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid

4-(3-chloro-4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid (PubChem CID 81346262) has the molecular formula C11H6ClFN2O3 and a molecular weight of 268.63 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid
PubChem CID81346262
Molecular FormulaC11H6ClFN2O3
Molecular Weight268.63 g/mol
Exact Mass268.01
IUPAC Name4-(3-chloro-4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(F)c(Cl)c2)nc(=O)[nH]1
InChIInChI=1S/C11H6ClFN2O3/c12-6-3-5(1-2-7(6)13)8-4-9(10(16)17)15-11(18)14-8/h1-4H,(H,16,17)(H,14,15,18)
InChIKeyJOIFREPCFBPDMV-UHFFFAOYSA-N
XLogP1.93
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.63
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid (CID 81346262) is 4-(3-chloro-4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid is O=C(O)c1cc(-c2ccc(F)c(Cl)c2)nc(=O)[nH]1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid?
The InChIKey is JOIFREPCFBPDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClFN2O3/c12-6-3-5(1-2-7(6)13)8-4-9(10(16)17)15-11(18)14-8/h1-4H,(H,16,17)(H,14,15,18).
What are the key properties of 4-(3-chloro-4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid?
4-(3-chloro-4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid has a molecular weight of 268.63 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 81346262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).