2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetic acid

C8H8N4O2S2 — CID 59515444

IUPAC2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetic acid
SMILESCSc1nc(N)nc(SCC(=O)O)c1C#N
InChIInChI=1S/C8H8N4O2S2/c1-15-6-4(2-9)7(12-8(10)11-6)16-3-5(13)14/h3H2,1H3,(H,13,14)(H2,10,11,12)
InChIKeyAKJPBKFGOKUUTC-UHFFFAOYSA-N
MW256.31 g/mol
LogP0.83
Rot. Bonds4

About 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetic acid

2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetic acid (PubChem CID 59515444) has the molecular formula C8H8N4O2S2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetic acid
PubChem CID59515444
Molecular FormulaC8H8N4O2S2
Molecular Weight256.31 g/mol
Exact Mass256.01
IUPAC Name2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetic acid
SMILESCSc1nc(N)nc(SCC(=O)O)c1C#N
InChIInChI=1S/C8H8N4O2S2/c1-15-6-4(2-9)7(12-8(10)11-6)16-3-5(13)14/h3H2,1H3,(H,13,14)(H2,10,11,12)
InChIKeyAKJPBKFGOKUUTC-UHFFFAOYSA-N
XLogP0.83
TPSA112.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
2-Amino-4-methylthio-6-prop-2-enylthiopyrimidine-5-carbonitrile
CID 4534985
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
4-Amino-2-tert-butylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
CID 11345831

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetic acid?
The IUPAC name of 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetic acid (CID 59515444) is 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetic acid?
The canonical SMILES for 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetic acid is CSc1nc(N)nc(SCC(=O)O)c1C#N.
What is the InChIKey of 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetic acid?
The InChIKey is AKJPBKFGOKUUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O2S2/c1-15-6-4(2-9)7(12-8(10)11-6)16-3-5(13)14/h3H2,1H3,(H,13,14)(H2,10,11,12).
What are the key properties of 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetic acid?
2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetic acid has a molecular weight of 256.31 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetic acid is sourced from PubChem (CID 59515444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).