ethyl 4-[[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]amino]butanoate

C13H20N4O3S — CID 78909876

IUPACethyl 4-[[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CSc1nc(C)cc(N)n1
InChIInChI=1S/C13H20N4O3S/c1-3-20-12(19)5-4-6-15-11(18)8-21-13-16-9(2)7-10(14)17-13/h7H,3-6,8H2,1-2H3,(H,15,18)(H2,14,16,17)
InChIKeyIULWMVHTBXFZQL-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.92
Rot. Bonds8

About ethyl 4-[[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]amino]butanoate

ethyl 4-[[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]amino]butanoate (PubChem CID 78909876) has the molecular formula C13H20N4O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is ethyl 4-[[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]amino]butanoate
PubChem CID78909876
Molecular FormulaC13H20N4O3S
Molecular Weight312.39 g/mol
Exact Mass312.13
IUPAC Nameethyl 4-[[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CSc1nc(C)cc(N)n1
InChIInChI=1S/C13H20N4O3S/c1-3-20-12(19)5-4-6-15-11(18)8-21-13-16-9(2)7-10(14)17-13/h7H,3-6,8H2,1-2H3,(H,15,18)(H2,14,16,17)
InChIKeyIULWMVHTBXFZQL-UHFFFAOYSA-N
XLogP0.92
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]acetate
CID 647473
methyl 2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetate
CID 37192190
ethyl 4-[[2-(4-amino-3-methylphenyl)sulfanylacetyl]amino]butanoate
CID 79126751
ethyl 4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoate
CID 60625103
ethyl 4-[[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
CID 61468927
ethyl 4-[[2-(2-amino-4-fluorophenyl)sulfanylacetyl]amino]butanoate
CID 43303930
ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate;hydrochloride
CID 45125947
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-tert-butylacetamide
CID 47110965
ethyl 4-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]butanoate
CID 60665471
N-(2-acetamidoethyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 60704992
methyl 3-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropanoate
CID 115279578
ethyl 4-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]butanoate
CID 51139099

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]amino]butanoate (CID 78909876) is ethyl 4-[[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]amino]butanoate is CCOC(=O)CCCNC(=O)CSc1nc(C)cc(N)n1.
What is the InChIKey of ethyl 4-[[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]amino]butanoate?
The InChIKey is IULWMVHTBXFZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-3-20-12(19)5-4-6-15-11(18)8-21-13-16-9(2)7-10(14)17-13/h7H,3-6,8H2,1-2H3,(H,15,18)(H2,14,16,17).
What are the key properties of ethyl 4-[[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]amino]butanoate?
ethyl 4-[[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]amino]butanoate has a molecular weight of 312.39 g/mol, XLogP of 0.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]amino]butanoate is sourced from PubChem (CID 78909876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).