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

C18H19N3O5S — CID 1136480

IUPACmethyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)COC(=O)CSc1nc(C)cc(C)n1
InChIInChI=1S/C18H19N3O5S/c1-11-8-12(2)20-18(19-11)27-10-16(23)26-9-15(22)21-14-7-5-4-6-13(14)17(24)25-3/h4-8H,9-10H2,1-3H3,(H,21,22)
InChIKeyYAVBEQLSMFYZLT-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.15
Rot. Bonds7

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

methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate (PubChem CID 1136480) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate
PubChem CID1136480
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Namemethyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)COC(=O)CSc1nc(C)cc(C)n1
InChIInChI=1S/C18H19N3O5S/c1-11-8-12(2)20-18(19-11)27-10-16(23)26-9-15(22)21-14-7-5-4-6-13(14)17(24)25-3/h4-8H,9-10H2,1-3H3,(H,21,22)
InChIKeyYAVBEQLSMFYZLT-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

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

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Related Compounds

2-Acetylamino-benzoic acid pyrimidin-2-ylcarbamoylmethyl ester
CID 6487259
Methyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 684283
Methyl 2-(2-pyrimidin-2-ylthioacetylamino)benzoate
CID 936506
Ethyl 4-amino-2-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 649913
3-[2-(4,6-Diamino-pyrimidin-2-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 650951
Methyl 4-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate
CID 1087818
Methyl 2-[({[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetyl)amino]benzoate
CID 1140816
2-[2-(4,6-Diamino-pyrimidin-2-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 2708742
Butyl 4-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate
CID 3375175
Methyl 2-({[(4-methyl-2-pyrimidinyl)thio]acetyl}amino)benzoate
CID 901165
Methyl 3-{[({[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}oxy)acetyl]amino}benzoate
CID 1136477
Ethyl 2-({[(4,6-dimethyl-2-pyrimidinyl)thio]acetyl}amino)-4-phenyl-3-thiophenecarboxylate
CID 2130669

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate (CID 1136480) is methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)COC(=O)CSc1nc(C)cc(C)n1.
What is the InChIKey of methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate?
The InChIKey is YAVBEQLSMFYZLT-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)21-14-7-5-4-6-13(14)17(24)25-3/h4-8H,9-10H2,1-3H3,(H,21,22).
What are the key properties of methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate?
methyl 2-[[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 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 1136480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).