methyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetate

C8H8N4O2S — CID 654062

IUPACmethyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetate
SMILESCOC(=O)CSc1ncc(C#N)c(N)n1
InChIInChI=1S/C8H8N4O2S/c1-14-6(13)4-15-8-11-3-5(2-9)7(10)12-8/h3H,4H2,1H3,(H2,10,11,12)
InChIKeyDWPYIACWRIWTPI-UHFFFAOYSA-N
MW224.25 g/mol
LogP0.20
Rot. Bonds3

About methyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetate

methyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetate (PubChem CID 654062) has the molecular formula C8H8N4O2S and a molecular weight of 224.25 g/mol. Its IUPAC name is methyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetate
PubChem CID654062
Molecular FormulaC8H8N4O2S
Molecular Weight224.25 g/mol
Exact Mass224.04
IUPAC Namemethyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetate
SMILESCOC(=O)CSc1ncc(C#N)c(N)n1
InChIInChI=1S/C8H8N4O2S/c1-14-6(13)4-15-8-11-3-5(2-9)7(10)12-8/h3H,4H2,1H3,(H2,10,11,12)
InChIKeyDWPYIACWRIWTPI-UHFFFAOYSA-N
XLogP0.20
TPSA101.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-Amino-2-(methylsulfanyl)pyrimidine-5-carbonitrile
CID 295757
4-Amino-2-cyanomethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester
CID 1613267
4-Amino-2-hexylsulfanyl-pyrimidine-5-carbonitrile
CID 651355
2-(4-Amino-5-cyano-pyrimidin-2-ylsulfanyl)-3-methyl-butyric acid ethyl ester
CID 3189522
4-Amino-2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine-5-carbonitrile
CID 2996570
2-(Allylsulfanyl)-4-amino-5-pyrimidinecarbonitrile
CID 1772898
4-Amino-2-(ethylthio)-5-pyrimidinecarbonitrile
CID 9550174
Ethyl [(4-aminopyrimidin-2-yl)sulfanyl]acetate
CID 69453465
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-butan-2-ylacetamide
CID 6499900
Ethyl [(4-amino-5-cyanopyrimidin-2-YL)thio]acetate
CID 8809241
2-[(4-Amino-5-cyanopyrimidin-2-yl)sulfanyl]acetic acid
CID 268121
Ethyl (2-methylthio-5-cyanopyrimidinyl-4-thio)acetate
CID 129786004

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetate?
The IUPAC name of methyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetate (CID 654062) is methyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetate is COC(=O)CSc1ncc(C#N)c(N)n1.
What is the InChIKey of methyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetate?
The InChIKey is DWPYIACWRIWTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O2S/c1-14-6(13)4-15-8-11-3-5(2-9)7(10)12-8/h3H,4H2,1H3,(H2,10,11,12).
What are the key properties of methyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetate?
methyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetate has a molecular weight of 224.25 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 654062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).