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

C9H10N4O2S — CID 8809241

IUPACethyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetate
SMILESCCOC(=O)CSc1ncc(C#N)c(N)n1
InChIInChI=1S/C9H10N4O2S/c1-2-15-7(14)5-16-9-12-4-6(3-10)8(11)13-9/h4H,2,5H2,1H3,(H2,11,12,13)
InChIKeyYSLQQNBRVLBLCM-UHFFFAOYSA-N
MW238.27 g/mol
LogP0.59
Rot. Bonds4

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

ethyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetate (PubChem CID 8809241) has the molecular formula C9H10N4O2S and a molecular weight of 238.27 g/mol. Its IUPAC name is ethyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetate
PubChem CID8809241
Molecular FormulaC9H10N4O2S
Molecular Weight238.27 g/mol
Exact Mass238.05
IUPAC Nameethyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetate
SMILESCCOC(=O)CSc1ncc(C#N)c(N)n1
InChIInChI=1S/C9H10N4O2S/c1-2-15-7(14)5-16-9-12-4-6(3-10)8(11)13-9/h4H,2,5H2,1H3,(H2,11,12,13)
InChIKeyYSLQQNBRVLBLCM-UHFFFAOYSA-N
XLogP0.59
TPSA101.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-Amino-2-(ethylthio)-5-pyrimidinecarboxylic acid ethyl ester
CID 97414
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
Methyl 2-[4-amino-5-(ethoxycarbonyl)pyrimidin-2-ylthio]acetate
CID 939519
(4-Amino-5-cyano-pyrimidin-2-ylsulfanyl)-acetic acid methyl ester
CID 654062
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
2-[(4-Amino-5-cyanopyrimidin-2-yl)sulfanyl]acetic acid
CID 268121
Ethyl 4-amino-2-[(2-ethoxy-2-oxoethyl)sulfanyl]pyrimidine-5-carboxylate
CID 1074937

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetate (CID 8809241) is ethyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetate is CCOC(=O)CSc1ncc(C#N)c(N)n1.
What is the InChIKey of ethyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetate?
The InChIKey is YSLQQNBRVLBLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2S/c1-2-15-7(14)5-16-9-12-4-6(3-10)8(11)13-9/h4H,2,5H2,1H3,(H2,11,12,13).
What are the key properties of ethyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetate?
ethyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetate has a molecular weight of 238.27 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 8809241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).