methyl 2-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate

C10H11N3O2S2 — CID 2801130

IUPACmethyl 2-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc(C)nc(SC)c1C#N
InChIInChI=1S/C10H11N3O2S2/c1-6-12-9(16-3)7(4-11)10(13-6)17-5-8(14)15-2/h5H2,1-3H3
InChIKeySJPJJQLZHMOBIL-UHFFFAOYSA-N
MW269.35 g/mol
LogP1.64
Rot. Bonds4

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

methyl 2-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate (PubChem CID 2801130) has the molecular formula C10H11N3O2S2 and a molecular weight of 269.35 g/mol. Its IUPAC name is methyl 2-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate
PubChem CID2801130
Molecular FormulaC10H11N3O2S2
Molecular Weight269.35 g/mol
Exact Mass269.03
IUPAC Namemethyl 2-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc(C)nc(SC)c1C#N
InChIInChI=1S/C10H11N3O2S2/c1-6-12-9(16-3)7(4-11)10(13-6)17-5-8(14)15-2/h5H2,1-3H3
InChIKeySJPJJQLZHMOBIL-UHFFFAOYSA-N
XLogP1.64
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate?
The IUPAC name of methyl 2-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate (CID 2801130) is methyl 2-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate is COC(=O)CSc1nc(C)nc(SC)c1C#N.
What is the InChIKey of methyl 2-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate?
The InChIKey is SJPJJQLZHMOBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S2/c1-6-12-9(16-3)7(4-11)10(13-6)17-5-8(14)15-2/h5H2,1-3H3.
What are the key properties of methyl 2-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate?
methyl 2-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate has a molecular weight of 269.35 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 2801130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).