dimethyl 5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylate

C18H19N3O5S — CID 1248666

IUPACdimethyl 5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CSc2nc(C)cc(C)n2)cc(C(=O)OC)c1
InChIInChI=1S/C18H19N3O5S/c1-10-5-11(2)20-18(19-10)27-9-15(22)21-14-7-12(16(23)25-3)6-13(8-14)17(24)26-4/h5-8H,9H2,1-4H3,(H,21,22)
InChIKeyXXWVGJUHODNVEV-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.40
Rot. Bonds6

About dimethyl 5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 1248666) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is dimethyl 5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylate
PubChem CID1248666
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Namedimethyl 5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CSc2nc(C)cc(C)n2)cc(C(=O)OC)c1
InChIInChI=1S/C18H19N3O5S/c1-10-5-11(2)20-18(19-10)27-9-15(22)21-14-7-12(16(23)25-3)6-13(8-14)17(24)26-4/h5-8H,9H2,1-4H3,(H,21,22)
InChIKeyXXWVGJUHODNVEV-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

Analyze dimethyl 5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylate (CID 1248666) is dimethyl 5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)CSc2nc(C)cc(C)n2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is XXWVGJUHODNVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-10-5-11(2)20-18(19-10)27-9-15(22)21-14-7-12(16(23)25-3)6-13(8-14)17(24)26-4/h5-8H,9H2,1-4H3,(H,21,22).
What are the key properties of dimethyl 5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzene-1,3-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 5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 1248666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).