ethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate

C11H14N4O2S2 — CID 3743811

IUPACethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1nc(N)nc(SC)c1C#N
InChIInChI=1S/C11H14N4O2S2/c1-4-17-10(16)6(2)19-9-7(5-12)8(18-3)14-11(13)15-9/h6H,4H2,1-3H3,(H2,13,14,15)
InChIKeyHANIBVSUPXDKLA-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.70
Rot. Bonds5

About ethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate

ethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate (PubChem CID 3743811) has the molecular formula C11H14N4O2S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is ethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate
PubChem CID3743811
Molecular FormulaC11H14N4O2S2
Molecular Weight298.39 g/mol
Exact Mass298.06
IUPAC Nameethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1nc(N)nc(SC)c1C#N
InChIInChI=1S/C11H14N4O2S2/c1-4-17-10(16)6(2)19-9-7(5-12)8(18-3)14-11(13)15-9/h6H,4H2,1-3H3,(H2,13,14,15)
InChIKeyHANIBVSUPXDKLA-UHFFFAOYSA-N
XLogP1.70
TPSA101.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate?
The IUPAC name of ethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate (CID 3743811) is ethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate.
What is the SMILES notation for ethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate?
The canonical SMILES for ethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate is CCOC(=O)C(C)Sc1nc(N)nc(SC)c1C#N.
What is the InChIKey of ethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate?
The InChIKey is HANIBVSUPXDKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S2/c1-4-17-10(16)6(2)19-9-7(5-12)8(18-3)14-11(13)15-9/h6H,4H2,1-3H3,(H2,13,14,15).
What are the key properties of ethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate?
ethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate has a molecular weight of 298.39 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate is sourced from PubChem (CID 3743811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).