[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate

C20H17FN2O5S — CID 24669817

IUPAC[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2c(C)nc(-c3ccco3)nc2SC)cc1F
InChIInChI=1S/C20H17FN2O5S/c1-11-17(19(29-3)23-18(22-11)16-5-4-8-27-16)20(25)28-10-14(24)12-6-7-15(26-2)13(21)9-12/h4-9H,10H2,1-3H3
InChIKeyDMENBPKJRPFMMF-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.95
Rot. Bonds7

About [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 24669817) has the molecular formula C20H17FN2O5S and a molecular weight of 416.43 g/mol. Its IUPAC name is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
PubChem CID24669817
Molecular FormulaC20H17FN2O5S
Molecular Weight416.43 g/mol
Exact Mass416.08
IUPAC Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2c(C)nc(-c3ccco3)nc2SC)cc1F
InChIInChI=1S/C20H17FN2O5S/c1-11-17(19(29-3)23-18(22-11)16-5-4-8-27-16)20(25)28-10-14(24)12-6-7-15(26-2)13(21)9-12/h4-9H,10H2,1-3H3
InChIKeyDMENBPKJRPFMMF-UHFFFAOYSA-N
XLogP3.95
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate (CID 24669817) is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate is COc1ccc(C(=O)COC(=O)c2c(C)nc(-c3ccco3)nc2SC)cc1F.
What is the InChIKey of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is DMENBPKJRPFMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O5S/c1-11-17(19(29-3)23-18(22-11)16-5-4-8-27-16)20(25)28-10-14(24)12-6-7-15(26-2)13(21)9-12/h4-9H,10H2,1-3H3.
What are the key properties of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 416.43 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 24669817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).