[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate

C21H24F2N2O3S — CID 8972883

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
SMILESCc1cc(C)c(C(=O)COC(=O)CCc2c(C)nc(SC(F)F)nc2C)cc1C
InChIInChI=1S/C21H24F2N2O3S/c1-11-8-13(3)17(9-12(11)2)18(26)10-28-19(27)7-6-16-14(4)24-21(25-15(16)5)29-20(22)23/h8-9,20H,6-7,10H2,1-5H3
InChIKeyYPGGLLPMXIKANP-UHFFFAOYSA-N
MW422.50 g/mol
LogP4.69
Rot. Bonds8

About [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate (PubChem CID 8972883) has the molecular formula C21H24F2N2O3S and a molecular weight of 422.50 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
PubChem CID8972883
Molecular FormulaC21H24F2N2O3S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
SMILESCc1cc(C)c(C(=O)COC(=O)CCc2c(C)nc(SC(F)F)nc2C)cc1C
InChIInChI=1S/C21H24F2N2O3S/c1-11-8-13(3)17(9-12(11)2)18(26)10-28-19(27)7-6-16-14(4)24-21(25-15(16)5)29-20(22)23/h8-9,20H,6-7,10H2,1-5H3
InChIKeyYPGGLLPMXIKANP-UHFFFAOYSA-N
XLogP4.69
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
CID 8972810
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
CID 8973000
1,3-benzothiazol-2-ylmethyl 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
CID 8972831
[2-oxo-2-(4-phenylphenyl)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8530949
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8823362
3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 8927244
3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 8927521
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8532380
3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 9456624
3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-(2-ethylphenyl)propanamide
CID 8927568
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 46827653
[2-(2-methylsulfanylanilino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8530792

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate (CID 8972883) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate is Cc1cc(C)c(C(=O)COC(=O)CCc2c(C)nc(SC(F)F)nc2C)cc1C.
What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
The InChIKey is YPGGLLPMXIKANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O3S/c1-11-8-13(3)17(9-12(11)2)18(26)10-28-19(27)7-6-16-14(4)24-21(25-15(16)5)29-20(22)23/h8-9,20H,6-7,10H2,1-5H3.
What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate has a molecular weight of 422.50 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate is sourced from PubChem (CID 8972883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).