ethyl 2-[[1-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C15H20N6O2S — CID 20895443

IUPACethyl 2-[[1-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1ncn(-c2nc(C)cc(N3CCCC3)n2)n1
InChIInChI=1S/C15H20N6O2S/c1-3-23-13(22)9-24-15-16-10-21(19-15)14-17-11(2)8-12(18-14)20-6-4-5-7-20/h8,10H,3-7,9H2,1-2H3
InChIKeyCBUBLMBRLQFVQA-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.62
Rot. Bonds6

About ethyl 2-[[1-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[1-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 20895443) has the molecular formula C15H20N6O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is ethyl 2-[[1-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID20895443
Molecular FormulaC15H20N6O2S
Molecular Weight348.43 g/mol
Exact Mass348.14
IUPAC Nameethyl 2-[[1-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1ncn(-c2nc(C)cc(N3CCCC3)n2)n1
InChIInChI=1S/C15H20N6O2S/c1-3-23-13(22)9-24-15-16-10-21(19-15)14-17-11(2)8-12(18-14)20-6-4-5-7-20/h8,10H,3-7,9H2,1-2H3
InChIKeyCBUBLMBRLQFVQA-UHFFFAOYSA-N
XLogP1.62
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[1-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

ethyl 2-[[1-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 20895441
ethyl 2-[[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 39841695
ethyl 2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylacetate
CID 142704975
methyl 2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylacetate
CID 4548131
ethyl 2-[[1-[4-(ethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 32802418
methyl 2-[[1-[4-(azepan-1-yl)-6-(ethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 39841679
ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate;hydrochloride
CID 45125947
ethyl 2-(4-ethoxy-6-methylpyrimidin-2-yl)sulfanylacetate
CID 4283909
6-methyl-3-[2-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]pyrimidin-4-one
CID 122333139
2-ethoxy-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 58336216
methyl 2-[[1-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 32802389
1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 40829090

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[1-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 20895443) is ethyl 2-[[1-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[1-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[1-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1ncn(-c2nc(C)cc(N3CCCC3)n2)n1.
What is the InChIKey of ethyl 2-[[1-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is CBUBLMBRLQFVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O2S/c1-3-23-13(22)9-24-15-16-10-21(19-15)14-17-11(2)8-12(18-14)20-6-4-5-7-20/h8,10H,3-7,9H2,1-2H3.
What are the key properties of ethyl 2-[[1-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[1-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 348.43 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 20895443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).