5-ethyl-1-[2-(3-fluorophenyl)ethyl]-2-(2-methoxyphenyl)-6-oxopyrimidine-4-carboxylic acid

C22H21FN2O4 — CID 16749830

IUPAC5-ethyl-1-[2-(3-fluorophenyl)ethyl]-2-(2-methoxyphenyl)-6-oxopyrimidine-4-carboxylic acid
SMILESCCc1c(C(=O)O)nc(-c2ccccc2OC)n(CCc2cccc(F)c2)c1=O
InChIInChI=1S/C22H21FN2O4/c1-3-16-19(22(27)28)24-20(17-9-4-5-10-18(17)29-2)25(21(16)26)12-11-14-7-6-8-15(23)13-14/h4-10,13H,3,11-12H2,1-2H3,(H,27,28)
InChIKeyXLEVAEIZUPCTAN-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.56
Rot. Bonds7

About 5-ethyl-1-[2-(3-fluorophenyl)ethyl]-2-(2-methoxyphenyl)-6-oxopyrimidine-4-carboxylic acid

5-ethyl-1-[2-(3-fluorophenyl)ethyl]-2-(2-methoxyphenyl)-6-oxopyrimidine-4-carboxylic acid (PubChem CID 16749830) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is 5-ethyl-1-[2-(3-fluorophenyl)ethyl]-2-(2-methoxyphenyl)-6-oxopyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-[2-(3-fluorophenyl)ethyl]-2-(2-methoxyphenyl)-6-oxopyrimidine-4-carboxylic acid
PubChem CID16749830
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Name5-ethyl-1-[2-(3-fluorophenyl)ethyl]-2-(2-methoxyphenyl)-6-oxopyrimidine-4-carboxylic acid
SMILESCCc1c(C(=O)O)nc(-c2ccccc2OC)n(CCc2cccc(F)c2)c1=O
InChIInChI=1S/C22H21FN2O4/c1-3-16-19(22(27)28)24-20(17-9-4-5-10-18(17)29-2)25(21(16)26)12-11-14-7-6-8-15(23)13-14/h4-10,13H,3,11-12H2,1-2H3,(H,27,28)
InChIKeyXLEVAEIZUPCTAN-UHFFFAOYSA-N
XLogP3.56
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-[2-(3-fluorophenyl)ethyl]-2-(2-methoxyphenyl)-6-oxopyrimidine-4-carboxylic acid?
The IUPAC name of 5-ethyl-1-[2-(3-fluorophenyl)ethyl]-2-(2-methoxyphenyl)-6-oxopyrimidine-4-carboxylic acid (CID 16749830) is 5-ethyl-1-[2-(3-fluorophenyl)ethyl]-2-(2-methoxyphenyl)-6-oxopyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-[2-(3-fluorophenyl)ethyl]-2-(2-methoxyphenyl)-6-oxopyrimidine-4-carboxylic acid?
The canonical SMILES for 5-ethyl-1-[2-(3-fluorophenyl)ethyl]-2-(2-methoxyphenyl)-6-oxopyrimidine-4-carboxylic acid is CCc1c(C(=O)O)nc(-c2ccccc2OC)n(CCc2cccc(F)c2)c1=O.
What is the InChIKey of 5-ethyl-1-[2-(3-fluorophenyl)ethyl]-2-(2-methoxyphenyl)-6-oxopyrimidine-4-carboxylic acid?
The InChIKey is XLEVAEIZUPCTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4/c1-3-16-19(22(27)28)24-20(17-9-4-5-10-18(17)29-2)25(21(16)26)12-11-14-7-6-8-15(23)13-14/h4-10,13H,3,11-12H2,1-2H3,(H,27,28).
What are the key properties of 5-ethyl-1-[2-(3-fluorophenyl)ethyl]-2-(2-methoxyphenyl)-6-oxopyrimidine-4-carboxylic acid?
5-ethyl-1-[2-(3-fluorophenyl)ethyl]-2-(2-methoxyphenyl)-6-oxopyrimidine-4-carboxylic acid has a molecular weight of 396.42 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-[2-(3-fluorophenyl)ethyl]-2-(2-methoxyphenyl)-6-oxopyrimidine-4-carboxylic acid is sourced from PubChem (CID 16749830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).