ethyl 2-(4-aminopyrimidin-2-yl)sulfanylacetate

C8H11N3O2S — CID 69453465

IUPACethyl 2-(4-aminopyrimidin-2-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nccc(N)n1
InChIInChI=1S/C8H11N3O2S/c1-2-13-7(12)5-14-8-10-4-3-6(9)11-8/h3-4H,2,5H2,1H3,(H2,9,10,11)
InChIKeyMEZJTJCXPNBTED-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.71
Rot. Bonds4

About ethyl 2-(4-aminopyrimidin-2-yl)sulfanylacetate

ethyl 2-(4-aminopyrimidin-2-yl)sulfanylacetate (PubChem CID 69453465) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is ethyl 2-(4-aminopyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(4-aminopyrimidin-2-yl)sulfanylacetate
PubChem CID69453465
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC Nameethyl 2-(4-aminopyrimidin-2-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nccc(N)n1
InChIInChI=1S/C8H11N3O2S/c1-2-13-7(12)5-14-8-10-4-3-6(9)11-8/h3-4H,2,5H2,1H3,(H2,9,10,11)
InChIKeyMEZJTJCXPNBTED-UHFFFAOYSA-N
XLogP0.71
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-aminopyrimidin-2-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(4-aminopyrimidin-2-yl)sulfanylacetate (CID 69453465) is ethyl 2-(4-aminopyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(4-aminopyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(4-aminopyrimidin-2-yl)sulfanylacetate is CCOC(=O)CSc1nccc(N)n1.
What is the InChIKey of ethyl 2-(4-aminopyrimidin-2-yl)sulfanylacetate?
The InChIKey is MEZJTJCXPNBTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S/c1-2-13-7(12)5-14-8-10-4-3-6(9)11-8/h3-4H,2,5H2,1H3,(H2,9,10,11).
What are the key properties of ethyl 2-(4-aminopyrimidin-2-yl)sulfanylacetate?
ethyl 2-(4-aminopyrimidin-2-yl)sulfanylacetate has a molecular weight of 213.26 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-aminopyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 69453465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).