[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate

C20H16F3N3O4S — CID 30656863

IUPAC[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3N3O4S/c1-11-16(18(31-2)26-17(24-11)14-7-4-8-29-14)19(28)30-10-15(27)25-13-6-3-5-12(9-13)20(21,22)23/h3-9H,10H2,1-2H3,(H,25,27)
InChIKeyLOOMZWFQZSYVCN-UHFFFAOYSA-N
MW451.43 g/mol
LogP4.58
Rot. Bonds6

About [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 30656863) has the molecular formula C20H16F3N3O4S and a molecular weight of 451.43 g/mol. Its IUPAC name is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
PubChem CID30656863
Molecular FormulaC20H16F3N3O4S
Molecular Weight451.43 g/mol
Exact Mass451.08
IUPAC Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3N3O4S/c1-11-16(18(31-2)26-17(24-11)14-7-4-8-29-14)19(28)30-10-15(27)25-13-6-3-5-12(9-13)20(21,22)23/h3-9H,10H2,1-2H3,(H,25,27)
InChIKeyLOOMZWFQZSYVCN-UHFFFAOYSA-N
XLogP4.58
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate (CID 30656863) is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate is CSc1nc(-c2ccco2)nc(C)c1C(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is LOOMZWFQZSYVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4S/c1-11-16(18(31-2)26-17(24-11)14-7-4-8-29-14)19(28)30-10-15(27)25-13-6-3-5-12(9-13)20(21,22)23/h3-9H,10H2,1-2H3,(H,25,27).
What are the key properties of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 451.43 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 30656863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).