tert-butyl 2-[5-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetate

C19H23FN2O4S — CID 18768355

IUPACtert-butyl 2-[5-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetate
SMILESCCOc1cn(CC(=O)OC(C)(C)C)c(SCc2ccc(F)cc2)nc1=O
InChIInChI=1S/C19H23FN2O4S/c1-5-25-15-10-22(11-16(23)26-19(2,3)4)18(21-17(15)24)27-12-13-6-8-14(20)9-7-13/h6-10H,5,11-12H2,1-4H3
InChIKeyWVKVSPOYYGGXBX-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.42
Rot. Bonds7

About tert-butyl 2-[5-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetate

tert-butyl 2-[5-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetate (PubChem CID 18768355) has the molecular formula C19H23FN2O4S and a molecular weight of 394.47 g/mol. Its IUPAC name is tert-butyl 2-[5-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetate
PubChem CID18768355
Molecular FormulaC19H23FN2O4S
Molecular Weight394.47 g/mol
Exact Mass394.14
IUPAC Nametert-butyl 2-[5-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetate
SMILESCCOc1cn(CC(=O)OC(C)(C)C)c(SCc2ccc(F)cc2)nc1=O
InChIInChI=1S/C19H23FN2O4S/c1-5-25-15-10-22(11-16(23)26-19(2,3)4)18(21-17(15)24)27-12-13-6-8-14(20)9-7-13/h6-10H,5,11-12H2,1-4H3
InChIKeyWVKVSPOYYGGXBX-UHFFFAOYSA-N
XLogP3.42
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[5-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetate (CID 18768355) is tert-butyl 2-[5-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetate is CCOc1cn(CC(=O)OC(C)(C)C)c(SCc2ccc(F)cc2)nc1=O.
What is the InChIKey of tert-butyl 2-[5-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetate?
The InChIKey is WVKVSPOYYGGXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O4S/c1-5-25-15-10-22(11-16(23)26-19(2,3)4)18(21-17(15)24)27-12-13-6-8-14(20)9-7-13/h6-10H,5,11-12H2,1-4H3.
What are the key properties of tert-butyl 2-[5-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetate?
tert-butyl 2-[5-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetate has a molecular weight of 394.47 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetate is sourced from PubChem (CID 18768355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).