[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate

C21H20FN3O4S — CID 24669819

IUPAC[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
SMILESCCN(C(=O)COC(=O)c1c(C)nc(-c2ccco2)nc1SC)c1ccc(F)cc1
InChIInChI=1S/C21H20FN3O4S/c1-4-25(15-9-7-14(22)8-10-15)17(26)12-29-21(27)18-13(2)23-19(24-20(18)30-3)16-6-5-11-28-16/h5-11H,4,12H2,1-3H3
InChIKeyQELOFWRTIFEMEK-UHFFFAOYSA-N
MW429.47 g/mol
LogP4.12
Rot. Bonds7

About [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate

[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 24669819) has the molecular formula C21H20FN3O4S and a molecular weight of 429.47 g/mol. Its IUPAC name is [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
PubChem CID24669819
Molecular FormulaC21H20FN3O4S
Molecular Weight429.47 g/mol
Exact Mass429.12
IUPAC Name[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
SMILESCCN(C(=O)COC(=O)c1c(C)nc(-c2ccco2)nc1SC)c1ccc(F)cc1
InChIInChI=1S/C21H20FN3O4S/c1-4-25(15-9-7-14(22)8-10-15)17(26)12-29-21(27)18-13(2)23-19(24-20(18)30-3)16-6-5-11-28-16/h5-11H,4,12H2,1-3H3
InChIKeyQELOFWRTIFEMEK-UHFFFAOYSA-N
XLogP4.12
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate (CID 24669819) is [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate is CCN(C(=O)COC(=O)c1c(C)nc(-c2ccco2)nc1SC)c1ccc(F)cc1.
What is the InChIKey of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is QELOFWRTIFEMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4S/c1-4-25(15-9-7-14(22)8-10-15)17(26)12-29-21(27)18-13(2)23-19(24-20(18)30-3)16-6-5-11-28-16/h5-11H,4,12H2,1-3H3.
What are the key properties of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 429.47 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 24669819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).