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

C19H23N3O3S — CID 3514032

IUPACbutyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CSc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C19H23N3O3S/c1-4-5-10-25-18(24)15-6-8-16(9-7-15)22-17(23)12-26-19-20-13(2)11-14(3)21-19/h6-9,11H,4-5,10,12H2,1-3H3,(H,22,23)
InChIKeyIMFAXZWVGMZRTK-UHFFFAOYSA-N
MW373.48 g/mol
LogP3.78
Rot. Bonds8

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

butyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 3514032) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is butyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID3514032
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Namebutyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CSc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C19H23N3O3S/c1-4-5-10-25-18(24)15-6-8-16(9-7-15)22-17(23)12-26-19-20-13(2)11-14(3)21-19/h6-9,11H,4-5,10,12H2,1-3H3,(H,22,23)
InChIKeyIMFAXZWVGMZRTK-UHFFFAOYSA-N
XLogP3.78
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 2627274
butyl 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoate
CID 99955524
butyl 4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 55518313
butyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate
CID 7228837
butyl 4-[[2-[4-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]benzoate
CID 23094983
butyl 4-[[2-(propylamino)acetyl]amino]benzoate
CID 60648371
butyl 4-[[2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 46683789
butyl 4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 7732126
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-phenoxyphenyl)acetamide
CID 1117486
butyl 4-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
CID 55441352
N-[4-(diethylamino)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 40604446
methyl 4-[[2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 7415942

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate (CID 3514032) is butyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CSc2nc(C)cc(C)n2)cc1.
What is the InChIKey of butyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is IMFAXZWVGMZRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-4-5-10-25-18(24)15-6-8-16(9-7-15)22-17(23)12-26-19-20-13(2)11-14(3)21-19/h6-9,11H,4-5,10,12H2,1-3H3,(H,22,23).
What are the key properties of butyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
butyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 373.48 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 3514032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).