[2-oxo-2-(4-phenylphenyl)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate

C24H24N2O3S — CID 8530949

IUPAC[2-oxo-2-(4-phenylphenyl)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCSc1nc(C)c(CCC(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)c(C)n1
InChIInChI=1S/C24H24N2O3S/c1-16-21(17(2)26-24(25-16)30-3)13-14-23(28)29-15-22(27)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-12H,13-15H2,1-3H3
InChIKeyXBNWHSCKXLJFAU-UHFFFAOYSA-N
MW420.53 g/mol
LogP4.84
Rot. Bonds8

About [2-oxo-2-(4-phenylphenyl)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate

[2-oxo-2-(4-phenylphenyl)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (PubChem CID 8530949) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylphenyl)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylphenyl)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
PubChem CID8530949
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC Name[2-oxo-2-(4-phenylphenyl)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCSc1nc(C)c(CCC(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)c(C)n1
InChIInChI=1S/C24H24N2O3S/c1-16-21(17(2)26-24(25-16)30-3)13-14-23(28)29-15-22(27)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-12H,13-15H2,1-3H3
InChIKeyXBNWHSCKXLJFAU-UHFFFAOYSA-N
XLogP4.84
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8532021
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8534050
1-O-methyl 4-O-[2-oxo-2-(4-phenylphenyl)ethyl] butanedioate
CID 19132591
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8534655
methyl 4-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxymethyl]benzoate
CID 8529749
methyl 2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]benzoate
CID 8530834
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8668001
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8532380
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 55394344
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8667973
[2-oxo-2-(4-phenylphenyl)ethyl] 3-hydroxybutanoate
CID 602375
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8533043

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (CID 8530949) is [2-oxo-2-(4-phenylphenyl)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.
What is the SMILES notation for [2-oxo-2-(4-phenylphenyl)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The canonical SMILES for [2-oxo-2-(4-phenylphenyl)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is CSc1nc(C)c(CCC(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)c(C)n1.
What is the InChIKey of [2-oxo-2-(4-phenylphenyl)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The InChIKey is XBNWHSCKXLJFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-16-21(17(2)26-24(25-16)30-3)13-14-23(28)29-15-22(27)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-12H,13-15H2,1-3H3.
What are the key properties of [2-oxo-2-(4-phenylphenyl)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
[2-oxo-2-(4-phenylphenyl)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate has a molecular weight of 420.53 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylphenyl)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is sourced from PubChem (CID 8530949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).