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

C21H19FN2O3S — CID 7748715

IUPACethyl 2-benzylsulfanyl-1-[(4-fluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2ccccc2)n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C21H19FN2O3S/c1-2-27-20(26)18-12-23-21(28-14-16-6-4-3-5-7-16)24(19(18)25)13-15-8-10-17(22)11-9-15/h3-12H,2,13-14H2,1H3
InChIKeyGHNXVRPFGJEIMK-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.90
Rot. Bonds7

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

ethyl 2-benzylsulfanyl-1-[(4-fluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate (PubChem CID 7748715) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is ethyl 2-benzylsulfanyl-1-[(4-fluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzylsulfanyl-1-[(4-fluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate
PubChem CID7748715
Molecular FormulaC21H19FN2O3S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC Nameethyl 2-benzylsulfanyl-1-[(4-fluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2ccccc2)n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C21H19FN2O3S/c1-2-27-20(26)18-12-23-21(28-14-16-6-4-3-5-7-16)24(19(18)25)13-15-8-10-17(22)11-9-15/h3-12H,2,13-14H2,1H3
InChIKeyGHNXVRPFGJEIMK-UHFFFAOYSA-N
XLogP3.90
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzylsulfanyl-1-[(4-fluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-benzylsulfanyl-1-[(4-fluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate (CID 7748715) is ethyl 2-benzylsulfanyl-1-[(4-fluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-benzylsulfanyl-1-[(4-fluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-benzylsulfanyl-1-[(4-fluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCc2ccccc2)n(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of ethyl 2-benzylsulfanyl-1-[(4-fluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate?
The InChIKey is GHNXVRPFGJEIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c1-2-27-20(26)18-12-23-21(28-14-16-6-4-3-5-7-16)24(19(18)25)13-15-8-10-17(22)11-9-15/h3-12H,2,13-14H2,1H3.
What are the key properties of ethyl 2-benzylsulfanyl-1-[(4-fluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate?
ethyl 2-benzylsulfanyl-1-[(4-fluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzylsulfanyl-1-[(4-fluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate is sourced from PubChem (CID 7748715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).