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

C20H24FN3O3S — CID 8668002

IUPAC[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCSc1nc(C)c(CCC(=O)OCC(=O)NCCc2ccccc2F)c(C)n1
InChIInChI=1S/C20H24FN3O3S/c1-13-16(14(2)24-20(23-13)28-3)8-9-19(26)27-12-18(25)22-11-10-15-6-4-5-7-17(15)21/h4-7H,8-12H2,1-3H3,(H,22,25)
InChIKeyJMRGNQVXMCJBDA-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.79
Rot. Bonds9

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

[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (PubChem CID 8668002) has the molecular formula C20H24FN3O3S and a molecular weight of 405.50 g/mol. Its IUPAC name is [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.

Molecular Properties

Compound Name[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
PubChem CID8668002
Molecular FormulaC20H24FN3O3S
Molecular Weight405.50 g/mol
Exact Mass405.15
IUPAC Name[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCSc1nc(C)c(CCC(=O)OCC(=O)NCCc2ccccc2F)c(C)n1
InChIInChI=1S/C20H24FN3O3S/c1-13-16(14(2)24-20(23-13)28-3)8-9-19(26)27-12-18(25)22-11-10-15-6-4-5-7-17(15)21/h4-7H,8-12H2,1-3H3,(H,22,25)
InChIKeyJMRGNQVXMCJBDA-UHFFFAOYSA-N
XLogP2.79
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The IUPAC name of [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (CID 8668002) is [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.
What is the SMILES notation for [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The canonical SMILES for [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is CSc1nc(C)c(CCC(=O)OCC(=O)NCCc2ccccc2F)c(C)n1.
What is the InChIKey of [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The InChIKey is JMRGNQVXMCJBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3S/c1-13-16(14(2)24-20(23-13)28-3)8-9-19(26)27-12-18(25)22-11-10-15-6-4-5-7-17(15)21/h4-7H,8-12H2,1-3H3,(H,22,25).
What are the key properties of [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate has a molecular weight of 405.50 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is sourced from PubChem (CID 8668002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).