3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid

C24H25FN2O4 — CID 18717810

IUPAC3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid
SMILESCCc1nc(-c2ccc(F)cc2)cc(=O)n1CCOc1ccc(CC(C)C(=O)O)cc1
InChIInChI=1S/C24H25FN2O4/c1-3-22-26-21(18-6-8-19(25)9-7-18)15-23(28)27(22)12-13-31-20-10-4-17(5-11-20)14-16(2)24(29)30/h4-11,15-16H,3,12-14H2,1-2H3,(H,29,30)
InChIKeyKYUITJGAIZHVIU-UHFFFAOYSA-N
MW424.47 g/mol
LogP3.95
Rot. Bonds9

About 3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid

3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid (PubChem CID 18717810) has the molecular formula C24H25FN2O4 and a molecular weight of 424.47 g/mol. Its IUPAC name is 3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid
PubChem CID18717810
Molecular FormulaC24H25FN2O4
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Name3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid
SMILESCCc1nc(-c2ccc(F)cc2)cc(=O)n1CCOc1ccc(CC(C)C(=O)O)cc1
InChIInChI=1S/C24H25FN2O4/c1-3-22-26-21(18-6-8-19(25)9-7-18)15-23(28)27(22)12-13-31-20-10-4-17(5-11-20)14-16(2)24(29)30/h4-11,15-16H,3,12-14H2,1-2H3,(H,29,30)
InChIKeyKYUITJGAIZHVIU-UHFFFAOYSA-N
XLogP3.95
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US12473289, Example 1-36
CID 156409257
US12473289, Example 2-2
CID 156409384
[4-[[6-[(3-Fluorophenyl)methyl]-3-methyl-5-oxo-1,2,4-oxadiazin-4-yl]methyl]phenyl] acetate
CID 132468513
[2-[1-[2-(3-Fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] 2-methylpropanoate
CID 11496122
[2-[1-[2-(3-Fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] 2,2-dimethylpropanoate
CID 11503648
[2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] (2S)-2-methylbutanoate
CID 11612393
5-Ethyl-1-[2-(3-fluorophenyl)ethyl]-2-[2-(methyloxy)phenyl]-6-oxo-1,6-dihydro-4-pyrimidinecarboxylic acid
CID 16749830
2-Ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 18717794
2-Ethyl-6-(4-fluorophenyl)-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]pyrimidin-4-one
CID 18717795
3-[4-[2-[2-Ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid
CID 18717812
2-[4-[[2-Butyl-4-methyl-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]methyl]-2-methylphenoxy]-2-phenylacetic acid
CID 19781780
2-[4-[[2-Butyl-4-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]phenoxy]-2-phenylacetic acid
CID 19781798

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid (CID 18717810) is 3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid is CCc1nc(-c2ccc(F)cc2)cc(=O)n1CCOc1ccc(CC(C)C(=O)O)cc1.
What is the InChIKey of 3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid?
The InChIKey is KYUITJGAIZHVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O4/c1-3-22-26-21(18-6-8-19(25)9-7-18)15-23(28)27(22)12-13-31-20-10-4-17(5-11-20)14-16(2)24(29)30/h4-11,15-16H,3,12-14H2,1-2H3,(H,29,30).
What are the key properties of 3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid?
3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid has a molecular weight of 424.47 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 18717810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).