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

C21H25N3O5S — CID 3375175

IUPACbutyl 4-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)CSc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C21H25N3O5S/c1-4-5-10-28-20(27)16-6-8-17(9-7-16)24-18(25)12-29-19(26)13-30-21-22-14(2)11-15(3)23-21/h6-9,11H,4-5,10,12-13H2,1-3H3,(H,24,25)
InChIKeyXLBCANFBMOPIRT-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.32
Rot. Bonds10

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

butyl 4-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate (PubChem CID 3375175) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is butyl 4-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate
PubChem CID3375175
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Namebutyl 4-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)CSc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C21H25N3O5S/c1-4-5-10-28-20(27)16-6-8-17(9-7-16)24-18(25)12-29-19(26)13-30-21-22-14(2)11-15(3)23-21/h6-9,11H,4-5,10,12-13H2,1-3H3,(H,24,25)
InChIKeyXLBCANFBMOPIRT-UHFFFAOYSA-N
XLogP3.32
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate (CID 3375175) is butyl 4-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)COC(=O)CSc2nc(C)cc(C)n2)cc1.
What is the InChIKey of butyl 4-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate?
The InChIKey is XLBCANFBMOPIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-4-5-10-28-20(27)16-6-8-17(9-7-16)24-18(25)12-29-19(26)13-30-21-22-14(2)11-15(3)23-21/h6-9,11H,4-5,10,12-13H2,1-3H3,(H,24,25).
What are the key properties of butyl 4-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate?
butyl 4-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate has a molecular weight of 431.51 g/mol, XLogP of 3.32, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 3375175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).