methyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C12H14N4O3S2 — CID 950294

IUPACmethyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CSc2nc(C)cc(C)n2)o1
InChIInChI=1S/C12H14N4O3S2/c1-7-4-8(2)14-11(13-7)20-5-9-15-16-12(19-9)21-6-10(17)18-3/h4H,5-6H2,1-3H3
InChIKeyBCSDCCOEWFVNLG-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.03
Rot. Bonds6

About methyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 950294) has the molecular formula C12H14N4O3S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is methyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID950294
Molecular FormulaC12H14N4O3S2
Molecular Weight326.40 g/mol
Exact Mass326.05
IUPAC Namemethyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CSc2nc(C)cc(C)n2)o1
InChIInChI=1S/C12H14N4O3S2/c1-7-4-8(2)14-11(13-7)20-5-9-15-16-12(19-9)21-6-10(17)18-3/h4H,5-6H2,1-3H3
InChIKeyBCSDCCOEWFVNLG-UHFFFAOYSA-N
XLogP2.03
TPSA91.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

Methyl 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetate
CID 809277
Methyl [(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate
CID 713782
Ethyl [(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate
CID 714429
2-({[5-(Butylthio)-1,3,4-oxadiazol-2-yl]methyl}thio)-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine
CID 1818169
2-({[5-(Sec-butylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl}sulfanyl)-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine
CID 5063856
2-[[5-[(4,6-Dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3167546
2-Butan-2-ylsulfanyl-5-[1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-1,3,4-oxadiazole
CID 24850900
N,N,4-trimethyl-6-({[5-(methylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl}sulfanyl)pyrimidin-2-amine
CID 9497608
Ethyl 2-[(5-{[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]methyl}-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate
CID 15945695
2-[5-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-morpholin-4-yl-ethanone
CID 650087
[5-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetic acid cyclohexyl ester
CID 656332
2-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 2587139

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 950294) is methyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(CSc2nc(C)cc(C)n2)o1.
What is the InChIKey of methyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is BCSDCCOEWFVNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S2/c1-7-4-8(2)14-11(13-7)20-5-9-15-16-12(19-9)21-6-10(17)18-3/h4H,5-6H2,1-3H3.
What are the key properties of methyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 326.40 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 950294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).