[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate

C26H29N3O4S — CID 46672281

IUPAC[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCCOc1ccccc1NC(=O)C(OC(=O)CCc1c(C)nc(SC)nc1C)c1ccccc1
InChIInChI=1S/C26H29N3O4S/c1-5-32-22-14-10-9-13-21(22)29-25(31)24(19-11-7-6-8-12-19)33-23(30)16-15-20-17(2)27-26(34-4)28-18(20)3/h6-14,24H,5,15-16H2,1-4H3,(H,29,31)
InChIKeyKHRJCLBWHPAJQO-UHFFFAOYSA-N
MW479.60 g/mol
LogP5.07
Rot. Bonds10

About [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate

[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (PubChem CID 46672281) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.

Molecular Properties

Compound Name[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
PubChem CID46672281
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCCOc1ccccc1NC(=O)C(OC(=O)CCc1c(C)nc(SC)nc1C)c1ccccc1
InChIInChI=1S/C26H29N3O4S/c1-5-32-22-14-10-9-13-21(22)29-25(31)24(19-11-7-6-8-12-19)33-23(30)16-15-20-17(2)27-26(34-4)28-18(20)3/h6-14,24H,5,15-16H2,1-4H3,(H,29,31)
InChIKeyKHRJCLBWHPAJQO-UHFFFAOYSA-N
XLogP5.07
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8533252
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
CID 46692589
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 55394344
[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8534649
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 46827681
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-methyl-1,3-thiazole-5-carboxylate
CID 55768909
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 55449610
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(4-chlorophenyl)acetate
CID 2092525
[2-(2-methylsulfanylanilino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8530792
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-methoxybenzoate
CID 7506876
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-methylquinoline-4-carboxylate
CID 41136561
(2S)-N-(2-ethoxyphenyl)-2-naphthalen-1-yloxy-2-phenylacetamide
CID 7506073

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The IUPAC name of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (CID 46672281) is [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.
What is the SMILES notation for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The canonical SMILES for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is CCOc1ccccc1NC(=O)C(OC(=O)CCc1c(C)nc(SC)nc1C)c1ccccc1.
What is the InChIKey of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The InChIKey is KHRJCLBWHPAJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-5-32-22-14-10-9-13-21(22)29-25(31)24(19-11-7-6-8-12-19)33-23(30)16-15-20-17(2)27-26(34-4)28-18(20)3/h6-14,24H,5,15-16H2,1-4H3,(H,29,31).
What are the key properties of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate has a molecular weight of 479.60 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is sourced from PubChem (CID 46672281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).