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

C11H14N4O2S2 — CID 7039316

IUPACethyl (2R)-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate
SMILESCCOC(=O)[C@@H](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)/t6-/m1/s1
InChIKeyHANIBVSUPXDKLA-ZCFIWIBFSA-N
MW298.39 g/mol
LogP1.70
Rot. Bonds5

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

ethyl (2R)-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate (PubChem CID 7039316) has the molecular formula C11H14N4O2S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is ethyl (2R)-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate
PubChem CID7039316
Molecular FormulaC11H14N4O2S2
Molecular Weight298.39 g/mol
Exact Mass298.06
IUPAC Nameethyl (2R)-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate
SMILESCCOC(=O)[C@@H](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)/t6-/m1/s1
InChIKeyHANIBVSUPXDKLA-ZCFIWIBFSA-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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Related Compounds

Propan-2-yl {[2-amino-5-cyano-6-(methylsulfanyl)pyrimidin-4-yl]sulfanyl}acetate
CID 658243
Propan-2-yl 4-{[2-amino-5-cyano-6-(methylsulfanyl)pyrimidin-4-yl]sulfanyl}-3-oxobutanoate
CID 657984
2-Amino-4-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-6-(methylsulfanyl)pyrimidine-5-carbonitrile
CID 689226
4-Amino-2-(3-methyl-2-oxobutylthio)-6-methylthiopyrimidine-5-carbonitrile
CID 722113
Methyl 2-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate
CID 2801130
Ethyl 2-(2-amino-5-cyano-6-methylthiopyrimidin-4-ylthio)propanoate
CID 3743811
2-(2-Amino-5-cyano-6-methylthiopyrimidin-4-ylthio)acetamide
CID 4353539
Ethyl 4-{[2-amino-5-cyano-6-(methylsulfanyl)pyrimidin-4-yl]sulfanyl}-3-oxobutanoate
CID 5207688
4-Amino-6-[(3,3-dimethyl-2-oxobutyl)thio]-2-(methylthio)-5-pyrimidinecarbonitrile
CID 1223153
Methyl 4-(2-amino-5-cyano-6-methylthiopyrimidin-4-ylthio)-3-oxobutanoate
CID 1610820
Methyl 2-[5-cyano-6-(2-methoxy-2-oxoethyl)sulfanylpyrimidin-4-yl]sulfanylacetate
CID 21770184
(2-Amino-5-cyano-6-methylsulfanyl-pyrimidin-4-ylsulfanyl)-acetic acid
CID 59515444

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate (CID 7039316) is ethyl (2R)-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate is CCOC(=O)[C@@H](C)Sc1nc(N)nc(SC)c1C#N.
What is the InChIKey of ethyl (2R)-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate?
The InChIKey is HANIBVSUPXDKLA-ZCFIWIBFSA-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)/t6-/m1/s1.
What are the key properties of ethyl (2R)-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate?
ethyl (2R)-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 (2R)-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate is sourced from PubChem (CID 7039316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).