tert-butyl 2-(5-amino-6-methoxypyrimidin-4-yl)sulfanylacetate

C11H17N3O3S — CID 116686720

IUPACtert-butyl 2-(5-amino-6-methoxypyrimidin-4-yl)sulfanylacetate
SMILESCOc1ncnc(SCC(=O)OC(C)(C)C)c1N
InChIInChI=1S/C11H17N3O3S/c1-11(2,3)17-7(15)5-18-10-8(12)9(16-4)13-6-14-10/h6H,5,12H2,1-4H3
InChIKeyXHWSIRNVPJOEDQ-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.50
Rot. Bonds4

About tert-butyl 2-(5-amino-6-methoxypyrimidin-4-yl)sulfanylacetate

tert-butyl 2-(5-amino-6-methoxypyrimidin-4-yl)sulfanylacetate (PubChem CID 116686720) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is tert-butyl 2-(5-amino-6-methoxypyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-(5-amino-6-methoxypyrimidin-4-yl)sulfanylacetate
PubChem CID116686720
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Nametert-butyl 2-(5-amino-6-methoxypyrimidin-4-yl)sulfanylacetate
SMILESCOc1ncnc(SCC(=O)OC(C)(C)C)c1N
InChIInChI=1S/C11H17N3O3S/c1-11(2,3)17-7(15)5-18-10-8(12)9(16-4)13-6-14-10/h6H,5,12H2,1-4H3
InChIKeyXHWSIRNVPJOEDQ-UHFFFAOYSA-N
XLogP1.50
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-amino-6-methoxypyrimidin-4-yl)sulfanylacetate?
The IUPAC name of tert-butyl 2-(5-amino-6-methoxypyrimidin-4-yl)sulfanylacetate (CID 116686720) is tert-butyl 2-(5-amino-6-methoxypyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for tert-butyl 2-(5-amino-6-methoxypyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for tert-butyl 2-(5-amino-6-methoxypyrimidin-4-yl)sulfanylacetate is COc1ncnc(SCC(=O)OC(C)(C)C)c1N.
What is the InChIKey of tert-butyl 2-(5-amino-6-methoxypyrimidin-4-yl)sulfanylacetate?
The InChIKey is XHWSIRNVPJOEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-11(2,3)17-7(15)5-18-10-8(12)9(16-4)13-6-14-10/h6H,5,12H2,1-4H3.
What are the key properties of tert-butyl 2-(5-amino-6-methoxypyrimidin-4-yl)sulfanylacetate?
tert-butyl 2-(5-amino-6-methoxypyrimidin-4-yl)sulfanylacetate has a molecular weight of 271.34 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-amino-6-methoxypyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 116686720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).