methyl 2-(4-cyano-6-methylpyrimidin-2-yl)sulfanylacetate

C9H9N3O2S — CID 107551396

IUPACmethyl 2-(4-cyano-6-methylpyrimidin-2-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc(C)cc(C#N)n1
InChIInChI=1S/C9H9N3O2S/c1-6-3-7(4-10)12-9(11-6)15-5-8(13)14-2/h3H,5H2,1-2H3
InChIKeyCDYZPYYNRXAVBX-UHFFFAOYSA-N
MW223.26 g/mol
LogP0.92
Rot. Bonds3

About methyl 2-(4-cyano-6-methylpyrimidin-2-yl)sulfanylacetate

methyl 2-(4-cyano-6-methylpyrimidin-2-yl)sulfanylacetate (PubChem CID 107551396) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is methyl 2-(4-cyano-6-methylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(4-cyano-6-methylpyrimidin-2-yl)sulfanylacetate
PubChem CID107551396
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Namemethyl 2-(4-cyano-6-methylpyrimidin-2-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc(C)cc(C#N)n1
InChIInChI=1S/C9H9N3O2S/c1-6-3-7(4-10)12-9(11-6)15-5-8(13)14-2/h3H,5H2,1-2H3
InChIKeyCDYZPYYNRXAVBX-UHFFFAOYSA-N
XLogP0.92
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetate
CID 37192190
6-methyl-2-propylsulfanylpyrimidine-4-carbonitrile
CID 107551361
methyl 2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylacetate
CID 4548131
ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate;hydrochloride
CID 45125947
2-(4-cyano-6-methylpyrimidin-2-yl)sulfanylethanesulfonamide
CID 107553071
3-[(4-cyano-6-methylpyrimidin-2-yl)amino]-2-methoxypropanoic acid
CID 106108557
methyl 2-[(3-cyano-6-methyl-4-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate
CID 23875375
methyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate
CID 654307
methyl 2-(2-amino-6-methylpyrimidin-4-yl)sulfanylacetate
CID 742811
ethyl 2-(4-ethoxy-6-methylpyrimidin-2-yl)sulfanylacetate
CID 4283909
methyl 3-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropanoate
CID 115279578
2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl chloride
CID 151547713

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-cyano-6-methylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of methyl 2-(4-cyano-6-methylpyrimidin-2-yl)sulfanylacetate (CID 107551396) is methyl 2-(4-cyano-6-methylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(4-cyano-6-methylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(4-cyano-6-methylpyrimidin-2-yl)sulfanylacetate is COC(=O)CSc1nc(C)cc(C#N)n1.
What is the InChIKey of methyl 2-(4-cyano-6-methylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is CDYZPYYNRXAVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S/c1-6-3-7(4-10)12-9(11-6)15-5-8(13)14-2/h3H,5H2,1-2H3.
What are the key properties of methyl 2-(4-cyano-6-methylpyrimidin-2-yl)sulfanylacetate?
methyl 2-(4-cyano-6-methylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 223.26 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-cyano-6-methylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 107551396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).