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

C24H25ClN2O4 — CID 18717814

IUPAC3-[4-[2-[4-(4-chlorophenyl)-2-ethyl-6-oxopyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid
SMILESCCc1nc(-c2ccc(Cl)cc2)cc(=O)n1CCOc1ccc(CC(C)C(=O)O)cc1
InChIInChI=1S/C24H25ClN2O4/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)
InChIKeyFUNCKUTZGMKPFS-UHFFFAOYSA-N
MW440.93 g/mol
LogP4.47
Rot. Bonds9

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

3-[4-[2-[4-(4-chlorophenyl)-2-ethyl-6-oxopyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid (PubChem CID 18717814) has the molecular formula C24H25ClN2O4 and a molecular weight of 440.93 g/mol. Its IUPAC name is 3-[4-[2-[4-(4-chlorophenyl)-2-ethyl-6-oxopyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[4-(4-chlorophenyl)-2-ethyl-6-oxopyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid
PubChem CID18717814
Molecular FormulaC24H25ClN2O4
Molecular Weight440.93 g/mol
Exact Mass440.15
IUPAC Name3-[4-[2-[4-(4-chlorophenyl)-2-ethyl-6-oxopyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid
SMILESCCc1nc(-c2ccc(Cl)cc2)cc(=O)n1CCOc1ccc(CC(C)C(=O)O)cc1
InChIInChI=1S/C24H25ClN2O4/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)
InChIKeyFUNCKUTZGMKPFS-UHFFFAOYSA-N
XLogP4.47
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid
CID 18717810
2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-phenylpyrimidin-4-one
CID 18717793
ethyl 2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethoxy]phenoxy]propanoate
CID 142176089
ethyl 2-ethoxy-3-[4-[2-(6-oxo-4-phenyl-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoate
CID 22137694
ethyl (2R)-2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethoxy]anilino]pentanoate
CID 10139661
ethyl (2S)-2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethoxy]anilino]pentanoate
CID 10161873
3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoic acid
CID 23591487
3-[4-[2-(1-ethyl-6-oxo-4-phenylpyrimidin-2-yl)ethoxy]phenyl]propanoic acid
CID 91417154
ethane;2-methyl-3-(4-propoxyphenyl)propanoic acid
CID 144819636
2-ethoxy-3-[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoic acid
CID 22137684
bicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 175236429
N-[1-(4-chlorophenyl)propan-2-yl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide
CID 46098242

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(4-chlorophenyl)-2-ethyl-6-oxopyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[2-[4-(4-chlorophenyl)-2-ethyl-6-oxopyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid (CID 18717814) is 3-[4-[2-[4-(4-chlorophenyl)-2-ethyl-6-oxopyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[2-[4-(4-chlorophenyl)-2-ethyl-6-oxopyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[2-[4-(4-chlorophenyl)-2-ethyl-6-oxopyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid is CCc1nc(-c2ccc(Cl)cc2)cc(=O)n1CCOc1ccc(CC(C)C(=O)O)cc1.
What is the InChIKey of 3-[4-[2-[4-(4-chlorophenyl)-2-ethyl-6-oxopyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid?
The InChIKey is FUNCKUTZGMKPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O4/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-[4-(4-chlorophenyl)-2-ethyl-6-oxopyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid?
3-[4-[2-[4-(4-chlorophenyl)-2-ethyl-6-oxopyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid has a molecular weight of 440.93 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-(4-chlorophenyl)-2-ethyl-6-oxopyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 18717814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).