ethyl 1-[(4-fluorophenyl)methyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate

C15H15FN2O3S — CID 7748474

IUPACethyl 1-[(4-fluorophenyl)methyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C15H15FN2O3S/c1-3-21-14(20)12-8-17-15(22-2)18(13(12)19)9-10-4-6-11(16)7-5-10/h4-8H,3,9H2,1-2H3
InChIKeyMUEOVRAKTRKYNV-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.33
Rot. Bonds5

About ethyl 1-[(4-fluorophenyl)methyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate

ethyl 1-[(4-fluorophenyl)methyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate (PubChem CID 7748474) has the molecular formula C15H15FN2O3S and a molecular weight of 322.36 g/mol. Its IUPAC name is ethyl 1-[(4-fluorophenyl)methyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-fluorophenyl)methyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
PubChem CID7748474
Molecular FormulaC15H15FN2O3S
Molecular Weight322.36 g/mol
Exact Mass322.08
IUPAC Nameethyl 1-[(4-fluorophenyl)methyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C15H15FN2O3S/c1-3-21-14(20)12-8-17-15(22-2)18(13(12)19)9-10-4-6-11(16)7-5-10/h4-8H,3,9H2,1-2H3
InChIKeyMUEOVRAKTRKYNV-UHFFFAOYSA-N
XLogP2.33
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.33
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]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate?
The IUPAC name of ethyl 1-[(4-fluorophenyl)methyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate (CID 7748474) is ethyl 1-[(4-fluorophenyl)methyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1-[(4-fluorophenyl)methyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1-[(4-fluorophenyl)methyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)n(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of ethyl 1-[(4-fluorophenyl)methyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate?
The InChIKey is MUEOVRAKTRKYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3S/c1-3-21-14(20)12-8-17-15(22-2)18(13(12)19)9-10-4-6-11(16)7-5-10/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 1-[(4-fluorophenyl)methyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate?
ethyl 1-[(4-fluorophenyl)methyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 2.33, 5 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]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate is sourced from PubChem (CID 7748474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).