5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-methylpyrimidine-2-carboxylic acid

C15H14ClFN2O3 — CID 146222449

IUPAC5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-methylpyrimidine-2-carboxylic acid
SMILESCCOc1nc(C(=O)O)nc(C)c1Cc1ccc(Cl)cc1F
InChIInChI=1S/C15H14ClFN2O3/c1-3-22-14-11(8(2)18-13(19-14)15(20)21)6-9-4-5-10(16)7-12(9)17/h4-5,7H,3,6H2,1-2H3,(H,20,21)
InChIKeyUXLRKKOEPRQJNM-UHFFFAOYSA-N
MW324.74 g/mol
LogP3.27
Rot. Bonds5

About 5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-methylpyrimidine-2-carboxylic acid

5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-methylpyrimidine-2-carboxylic acid (PubChem CID 146222449) has the molecular formula C15H14ClFN2O3 and a molecular weight of 324.74 g/mol. Its IUPAC name is 5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-methylpyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-methylpyrimidine-2-carboxylic acid
PubChem CID146222449
Molecular FormulaC15H14ClFN2O3
Molecular Weight324.74 g/mol
Exact Mass324.07
IUPAC Name5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-methylpyrimidine-2-carboxylic acid
SMILESCCOc1nc(C(=O)O)nc(C)c1Cc1ccc(Cl)cc1F
InChIInChI=1S/C15H14ClFN2O3/c1-3-22-14-11(8(2)18-13(19-14)15(20)21)6-9-4-5-10(16)7-12(9)17/h4-5,7H,3,6H2,1-2H3,(H,20,21)
InChIKeyUXLRKKOEPRQJNM-UHFFFAOYSA-N
XLogP3.27
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.74
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-methylpyrimidine-2-carboxylic acid?
The IUPAC name of 5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-methylpyrimidine-2-carboxylic acid (CID 146222449) is 5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-methylpyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-methylpyrimidine-2-carboxylic acid?
The canonical SMILES for 5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-methylpyrimidine-2-carboxylic acid is CCOc1nc(C(=O)O)nc(C)c1Cc1ccc(Cl)cc1F.
What is the InChIKey of 5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-methylpyrimidine-2-carboxylic acid?
The InChIKey is UXLRKKOEPRQJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O3/c1-3-22-14-11(8(2)18-13(19-14)15(20)21)6-9-4-5-10(16)7-12(9)17/h4-5,7H,3,6H2,1-2H3,(H,20,21).
What are the key properties of 5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-methylpyrimidine-2-carboxylic acid?
5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-methylpyrimidine-2-carboxylic acid has a molecular weight of 324.74 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-2-fluorophenyl)methyl]-4-ethoxy-6-methylpyrimidine-2-carboxylic acid is sourced from PubChem (CID 146222449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).