ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]acetate

C10H15N5O3S — CID 647473

IUPACethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nc(N)cc(N)n1
InChIInChI=1S/C10H15N5O3S/c1-2-18-9(17)4-13-8(16)5-19-10-14-6(11)3-7(12)15-10/h3H,2,4-5H2,1H3,(H,13,16)(H4,11,12,14,15)
InChIKeyXOERUDSESOBXBI-UHFFFAOYSA-N
MW285.33 g/mol
LogP-0.59
Rot. Bonds6

About ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]acetate

ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]acetate (PubChem CID 647473) has the molecular formula C10H15N5O3S and a molecular weight of 285.33 g/mol. Its IUPAC name is ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]acetate
PubChem CID647473
Molecular FormulaC10H15N5O3S
Molecular Weight285.33 g/mol
Exact Mass285.09
IUPAC Nameethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nc(N)cc(N)n1
InChIInChI=1S/C10H15N5O3S/c1-2-18-9(17)4-13-8(16)5-19-10-14-6(11)3-7(12)15-10/h3H,2,4-5H2,1H3,(H,13,16)(H4,11,12,14,15)
InChIKeyXOERUDSESOBXBI-UHFFFAOYSA-N
XLogP-0.59
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]amino]butanoate
CID 78909876
N-(2-acetamidoethyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 60704992
ethyl 2-[[2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]acetate
CID 2957582
ethyl 2-[[5-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 124537494
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(2-methylphenyl)methyl]acetamide
CID 8806653
ethyl 2-[[2-(3,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]acetate
CID 3189717
ethyl 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]acetate
CID 47257649
methyl 2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetate
CID 37192190
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-tert-butylacetamide
CID 47110965
methyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate
CID 40669544
ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate;hydrochloride
CID 45125947
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 60626717

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]acetate (CID 647473) is ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1nc(N)cc(N)n1.
What is the InChIKey of ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]acetate?
The InChIKey is XOERUDSESOBXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O3S/c1-2-18-9(17)4-13-8(16)5-19-10-14-6(11)3-7(12)15-10/h3H,2,4-5H2,1H3,(H,13,16)(H4,11,12,14,15).
What are the key properties of ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]acetate?
ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]acetate has a molecular weight of 285.33 g/mol, XLogP of -0.59, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]acetate is sourced from PubChem (CID 647473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).