dimethyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate

C18H19N3O5S — CID 1265512

IUPACdimethyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nc(C)cc(C)n2)c1
InChIInChI=1S/C18H19N3O5S/c1-10-7-11(2)20-18(19-10)27-9-15(22)21-14-8-12(16(23)25-3)5-6-13(14)17(24)26-4/h5-8H,9H2,1-4H3,(H,21,22)
InChIKeyZDZZNKVUZYWLNW-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.40
Rot. Bonds6

About dimethyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 1265512) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is dimethyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate
PubChem CID1265512
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Namedimethyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nc(C)cc(C)n2)c1
InChIInChI=1S/C18H19N3O5S/c1-10-7-11(2)20-18(19-10)27-9-15(22)21-14-8-12(16(23)25-3)5-6-13(14)17(24)26-4/h5-8H,9H2,1-4H3,(H,21,22)
InChIKeyZDZZNKVUZYWLNW-UHFFFAOYSA-N
XLogP2.40
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate (CID 1265512) is dimethyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nc(C)cc(C)n2)c1.
What is the InChIKey of dimethyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is ZDZZNKVUZYWLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-10-7-11(2)20-18(19-10)27-9-15(22)21-14-8-12(16(23)25-3)5-6-13(14)17(24)26-4/h5-8H,9H2,1-4H3,(H,21,22).
What are the key properties of dimethyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 389.43 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 1265512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).