ethyl 2-[4-(4-aminopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate

C11H13N5O2S — CID 23546038

IUPACethyl 2-[4-(4-aminopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nccc(-n2cc(N)cn2)n1
InChIInChI=1S/C11H13N5O2S/c1-2-18-10(17)7-19-11-13-4-3-9(15-11)16-6-8(12)5-14-16/h3-6H,2,7,12H2,1H3
InChIKeyLDFPWSHZLOXBQA-UHFFFAOYSA-N
MW279.33 g/mol
LogP0.90
Rot. Bonds5

About ethyl 2-[4-(4-aminopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate

ethyl 2-[4-(4-aminopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate (PubChem CID 23546038) has the molecular formula C11H13N5O2S and a molecular weight of 279.33 g/mol. Its IUPAC name is ethyl 2-[4-(4-aminopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-aminopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
PubChem CID23546038
Molecular FormulaC11H13N5O2S
Molecular Weight279.33 g/mol
Exact Mass279.08
IUPAC Nameethyl 2-[4-(4-aminopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nccc(-n2cc(N)cn2)n1
InChIInChI=1S/C11H13N5O2S/c1-2-18-10(17)7-19-11-13-4-3-9(15-11)16-6-8(12)5-14-16/h3-6H,2,7,12H2,1H3
InChIKeyLDFPWSHZLOXBQA-UHFFFAOYSA-N
XLogP0.90
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-aminopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-(4-aminopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate (CID 23546038) is ethyl 2-[4-(4-aminopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-(4-aminopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-(4-aminopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate is CCOC(=O)CSc1nccc(-n2cc(N)cn2)n1.
What is the InChIKey of ethyl 2-[4-(4-aminopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate?
The InChIKey is LDFPWSHZLOXBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2S/c1-2-18-10(17)7-19-11-13-4-3-9(15-11)16-6-8(12)5-14-16/h3-6H,2,7,12H2,1H3.
What are the key properties of ethyl 2-[4-(4-aminopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate?
ethyl 2-[4-(4-aminopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate has a molecular weight of 279.33 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-aminopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 23546038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).