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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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).