propan-2-yl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate

C11H14N4O2S2 — CID 658243

IUPACpropan-2-yl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate
SMILESCSc1nc(N)nc(SCC(=O)OC(C)C)c1C#N
InChIInChI=1S/C11H14N4O2S2/c1-6(2)17-8(16)5-19-10-7(4-12)9(18-3)14-11(13)15-10/h6H,5H2,1-3H3,(H2,13,14,15)
InChIKeyDQXZPYZXLKEKJH-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.70
Rot. Bonds5

About propan-2-yl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate

propan-2-yl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate (PubChem CID 658243) has the molecular formula C11H14N4O2S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is propan-2-yl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate
PubChem CID658243
Molecular FormulaC11H14N4O2S2
Molecular Weight298.39 g/mol
Exact Mass298.06
IUPAC Namepropan-2-yl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate
SMILESCSc1nc(N)nc(SCC(=O)OC(C)C)c1C#N
InChIInChI=1S/C11H14N4O2S2/c1-6(2)17-8(16)5-19-10-7(4-12)9(18-3)14-11(13)15-10/h6H,5H2,1-3H3,(H2,13,14,15)
InChIKeyDQXZPYZXLKEKJH-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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Related Compounds

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
Ethyl (6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-ylsulfanyl)acetate
CID 86617251

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate?
The IUPAC name of propan-2-yl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate (CID 658243) is propan-2-yl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for propan-2-yl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for propan-2-yl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate is CSc1nc(N)nc(SCC(=O)OC(C)C)c1C#N.
What is the InChIKey of propan-2-yl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate?
The InChIKey is DQXZPYZXLKEKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S2/c1-6(2)17-8(16)5-19-10-7(4-12)9(18-3)14-11(13)15-10/h6H,5H2,1-3H3,(H2,13,14,15).
What are the key properties of propan-2-yl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate?
propan-2-yl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate 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 propan-2-yl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 658243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).