methyl 4-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate

C18H19N3O5S — CID 1087818

IUPACmethyl 4-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)COC(=O)CSc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C18H19N3O5S/c1-11-8-12(2)20-18(19-11)27-10-16(23)26-9-15(22)21-14-6-4-13(5-7-14)17(24)25-3/h4-8H,9-10H2,1-3H3,(H,21,22)
InChIKeyOLLBJCCXFFXQRI-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.15
Rot. Bonds7

About methyl 4-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate

methyl 4-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate (PubChem CID 1087818) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is methyl 4-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate
PubChem CID1087818
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Namemethyl 4-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)COC(=O)CSc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C18H19N3O5S/c1-11-8-12(2)20-18(19-11)27-10-16(23)26-9-15(22)21-14-6-4-13(5-7-14)17(24)25-3/h4-8H,9-10H2,1-3H3,(H,21,22)
InChIKeyOLLBJCCXFFXQRI-UHFFFAOYSA-N
XLogP2.15
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate (CID 1087818) is methyl 4-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)COC(=O)CSc2nc(C)cc(C)n2)cc1.
What is the InChIKey of methyl 4-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate?
The InChIKey is OLLBJCCXFFXQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-11-8-12(2)20-18(19-11)27-10-16(23)26-9-15(22)21-14-6-4-13(5-7-14)17(24)25-3/h4-8H,9-10H2,1-3H3,(H,21,22).
What are the key properties of methyl 4-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate?
methyl 4-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate has a molecular weight of 389.43 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 1087818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).