ethyl 4-[2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanylpropanoylamino]benzoate

C24H26N4O4S — CID 5301117

IUPACethyl 4-[2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanylpropanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)Sc2nc(=O)cc(N)n2CCc2ccccc2)cc1
InChIInChI=1S/C24H26N4O4S/c1-3-32-23(31)18-9-11-19(12-10-18)26-22(30)16(2)33-24-27-21(29)15-20(25)28(24)14-13-17-7-5-4-6-8-17/h4-12,15-16H,3,13-14,25H2,1-2H3,(H,26,30)
InChIKeyGQVJJOIFOSTUFC-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.36
Rot. Bonds9

About ethyl 4-[2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanylpropanoylamino]benzoate

ethyl 4-[2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanylpropanoylamino]benzoate (PubChem CID 5301117) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is ethyl 4-[2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanylpropanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanylpropanoylamino]benzoate
PubChem CID5301117
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Nameethyl 4-[2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanylpropanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)Sc2nc(=O)cc(N)n2CCc2ccccc2)cc1
InChIInChI=1S/C24H26N4O4S/c1-3-32-23(31)18-9-11-19(12-10-18)26-22(30)16(2)33-24-27-21(29)15-20(25)28(24)14-13-17-7-5-4-6-8-17/h4-12,15-16H,3,13-14,25H2,1-2H3,(H,26,30)
InChIKeyGQVJJOIFOSTUFC-UHFFFAOYSA-N
XLogP3.36
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanylpropanoylamino]benzoate?
The IUPAC name of ethyl 4-[2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanylpropanoylamino]benzoate (CID 5301117) is ethyl 4-[2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanylpropanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanylpropanoylamino]benzoate?
The canonical SMILES for ethyl 4-[2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanylpropanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)C(C)Sc2nc(=O)cc(N)n2CCc2ccccc2)cc1.
What is the InChIKey of ethyl 4-[2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanylpropanoylamino]benzoate?
The InChIKey is GQVJJOIFOSTUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-3-32-23(31)18-9-11-19(12-10-18)26-22(30)16(2)33-24-27-21(29)15-20(25)28(24)14-13-17-7-5-4-6-8-17/h4-12,15-16H,3,13-14,25H2,1-2H3,(H,26,30).
What are the key properties of ethyl 4-[2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanylpropanoylamino]benzoate?
ethyl 4-[2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanylpropanoylamino]benzoate has a molecular weight of 466.56 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanylpropanoylamino]benzoate is sourced from PubChem (CID 5301117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).