ethyl 1-[(4-fluorophenyl)methyl]-6-oxo-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate

C22H21FN2O3S — CID 7748853

IUPACethyl 1-[(4-fluorophenyl)methyl]-6-oxo-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCCc2ccccc2)n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C22H21FN2O3S/c1-2-28-21(27)19-14-24-22(29-13-12-16-6-4-3-5-7-16)25(20(19)26)15-17-8-10-18(23)11-9-17/h3-11,14H,2,12-13,15H2,1H3
InChIKeyIRGVHIOSHUHRNG-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.94
Rot. Bonds8

About ethyl 1-[(4-fluorophenyl)methyl]-6-oxo-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate

ethyl 1-[(4-fluorophenyl)methyl]-6-oxo-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate (PubChem CID 7748853) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is ethyl 1-[(4-fluorophenyl)methyl]-6-oxo-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-fluorophenyl)methyl]-6-oxo-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate
PubChem CID7748853
Molecular FormulaC22H21FN2O3S
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC Nameethyl 1-[(4-fluorophenyl)methyl]-6-oxo-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCCc2ccccc2)n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C22H21FN2O3S/c1-2-28-21(27)19-14-24-22(29-13-12-16-6-4-3-5-7-16)25(20(19)26)15-17-8-10-18(23)11-9-17/h3-11,14H,2,12-13,15H2,1H3
InChIKeyIRGVHIOSHUHRNG-UHFFFAOYSA-N
XLogP3.94
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-fluorophenyl)methyl]-6-oxo-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 1-[(4-fluorophenyl)methyl]-6-oxo-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate (CID 7748853) is ethyl 1-[(4-fluorophenyl)methyl]-6-oxo-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1-[(4-fluorophenyl)methyl]-6-oxo-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1-[(4-fluorophenyl)methyl]-6-oxo-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCCc2ccccc2)n(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of ethyl 1-[(4-fluorophenyl)methyl]-6-oxo-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate?
The InChIKey is IRGVHIOSHUHRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3S/c1-2-28-21(27)19-14-24-22(29-13-12-16-6-4-3-5-7-16)25(20(19)26)15-17-8-10-18(23)11-9-17/h3-11,14H,2,12-13,15H2,1H3.
What are the key properties of ethyl 1-[(4-fluorophenyl)methyl]-6-oxo-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate?
ethyl 1-[(4-fluorophenyl)methyl]-6-oxo-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-fluorophenyl)methyl]-6-oxo-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 7748853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).