ethyl 1-benzyl-2-benzylsulfanyl-6-oxopyrimidine-5-carboxylate

C21H20N2O3S — CID 7748717

IUPACethyl 1-benzyl-2-benzylsulfanyl-6-oxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2ccccc2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C21H20N2O3S/c1-2-26-20(25)18-13-22-21(27-15-17-11-7-4-8-12-17)23(19(18)24)14-16-9-5-3-6-10-16/h3-13H,2,14-15H2,1H3
InChIKeyYYXQCJAITXBUIX-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.76
Rot. Bonds7

About ethyl 1-benzyl-2-benzylsulfanyl-6-oxopyrimidine-5-carboxylate

ethyl 1-benzyl-2-benzylsulfanyl-6-oxopyrimidine-5-carboxylate (PubChem CID 7748717) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is ethyl 1-benzyl-2-benzylsulfanyl-6-oxopyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-2-benzylsulfanyl-6-oxopyrimidine-5-carboxylate
PubChem CID7748717
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Nameethyl 1-benzyl-2-benzylsulfanyl-6-oxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2ccccc2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C21H20N2O3S/c1-2-26-20(25)18-13-22-21(27-15-17-11-7-4-8-12-17)23(19(18)24)14-16-9-5-3-6-10-16/h3-13H,2,14-15H2,1H3
InChIKeyYYXQCJAITXBUIX-UHFFFAOYSA-N
XLogP3.76
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-2-benzylsulfanyl-6-oxopyrimidine-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-2-benzylsulfanyl-6-oxopyrimidine-5-carboxylate (CID 7748717) is ethyl 1-benzyl-2-benzylsulfanyl-6-oxopyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-2-benzylsulfanyl-6-oxopyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-2-benzylsulfanyl-6-oxopyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCc2ccccc2)n(Cc2ccccc2)c1=O.
What is the InChIKey of ethyl 1-benzyl-2-benzylsulfanyl-6-oxopyrimidine-5-carboxylate?
The InChIKey is YYXQCJAITXBUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-2-26-20(25)18-13-22-21(27-15-17-11-7-4-8-12-17)23(19(18)24)14-16-9-5-3-6-10-16/h3-13H,2,14-15H2,1H3.
What are the key properties of ethyl 1-benzyl-2-benzylsulfanyl-6-oxopyrimidine-5-carboxylate?
ethyl 1-benzyl-2-benzylsulfanyl-6-oxopyrimidine-5-carboxylate has a molecular weight of 380.47 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-2-benzylsulfanyl-6-oxopyrimidine-5-carboxylate is sourced from PubChem (CID 7748717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).