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

C21H20FN3O4S — CID 24669826

IUPAC[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)OCC(=O)NCc1ccc(C)c(F)c1
InChIInChI=1S/C21H20FN3O4S/c1-12-6-7-14(9-15(12)22)10-23-17(26)11-29-21(27)18-13(2)24-19(25-20(18)30-3)16-5-4-8-28-16/h4-9H,10-11H2,1-3H3,(H,23,26)
InChIKeyGYEIMVYEWHWFJA-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.69
Rot. Bonds7

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

[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 24669826) has the molecular formula C21H20FN3O4S and a molecular weight of 429.47 g/mol. Its IUPAC name is [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
PubChem CID24669826
Molecular FormulaC21H20FN3O4S
Molecular Weight429.47 g/mol
Exact Mass429.12
IUPAC Name[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)OCC(=O)NCc1ccc(C)c(F)c1
InChIInChI=1S/C21H20FN3O4S/c1-12-6-7-14(9-15(12)22)10-23-17(26)11-29-21(27)18-13(2)24-19(25-20(18)30-3)16-5-4-8-28-16/h4-9H,10-11H2,1-3H3,(H,23,26)
InChIKeyGYEIMVYEWHWFJA-UHFFFAOYSA-N
XLogP3.69
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate (CID 24669826) is [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate is CSc1nc(-c2ccco2)nc(C)c1C(=O)OCC(=O)NCc1ccc(C)c(F)c1.
What is the InChIKey of [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is GYEIMVYEWHWFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4S/c1-12-6-7-14(9-15(12)22)10-23-17(26)11-29-21(27)18-13(2)24-19(25-20(18)30-3)16-5-4-8-28-16/h4-9H,10-11H2,1-3H3,(H,23,26).
What are the key properties of [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 429.47 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 24669826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).