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

C16H17N3O3S — CID 3132118

IUPACmethyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C16H17N3O3S/c1-10-8-11(2)18-16(17-10)23-9-14(20)19-13-6-4-12(5-7-13)15(21)22-3/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyXFDGBATZPBCUIN-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.61
Rot. Bonds5

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

methyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 3132118) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is methyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID3132118
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Namemethyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C16H17N3O3S/c1-10-8-11(2)18-16(17-10)23-9-14(20)19-13-6-4-12(5-7-13)15(21)22-3/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyXFDGBATZPBCUIN-UHFFFAOYSA-N
XLogP2.61
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate (CID 3132118) is methyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nc(C)cc(C)n2)cc1.
What is the InChIKey of methyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is XFDGBATZPBCUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-10-8-11(2)18-16(17-10)23-9-14(20)19-13-6-4-12(5-7-13)15(21)22-3/h4-8H,9H2,1-3H3,(H,19,20).
What are the key properties of methyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
methyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 331.40 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 3132118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).