[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate

C18H19F2N3O3S — CID 8530230

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCSc1nc(C)c(CCC(=O)OCC(=O)Nc2ccc(F)cc2F)c(C)n1
InChIInChI=1S/C18H19F2N3O3S/c1-10-13(11(2)22-18(21-10)27-3)5-7-17(25)26-9-16(24)23-15-6-4-12(19)8-14(15)20/h4,6,8H,5,7,9H2,1-3H3,(H,23,24)
InChIKeyXQTAKCLTKBDLKO-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.21
Rot. Bonds7

About [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate

[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (PubChem CID 8530230) has the molecular formula C18H19F2N3O3S and a molecular weight of 395.43 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
PubChem CID8530230
Molecular FormulaC18H19F2N3O3S
Molecular Weight395.43 g/mol
Exact Mass395.11
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCSc1nc(C)c(CCC(=O)OCC(=O)Nc2ccc(F)cc2F)c(C)n1
InChIInChI=1S/C18H19F2N3O3S/c1-10-13(11(2)22-18(21-10)27-3)5-7-17(25)26-9-16(24)23-15-6-4-12(19)8-14(15)20/h4,6,8H,5,7,9H2,1-3H3,(H,23,24)
InChIKeyXQTAKCLTKBDLKO-UHFFFAOYSA-N
XLogP3.21
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (CID 8530230) is [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is CSc1nc(C)c(CCC(=O)OCC(=O)Nc2ccc(F)cc2F)c(C)n1.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The InChIKey is XQTAKCLTKBDLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O3S/c1-10-13(11(2)22-18(21-10)27-3)5-7-17(25)26-9-16(24)23-15-6-4-12(19)8-14(15)20/h4,6,8H,5,7,9H2,1-3H3,(H,23,24).
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate has a molecular weight of 395.43 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is sourced from PubChem (CID 8530230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).