methyl 3-[[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxymethyl]benzoate

C19H20N4O4S — CID 8824042

IUPACmethyl 3-[[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COC(=O)Cc2c(C)nc3nc(SC)nn3c2C)c1
InChIInChI=1S/C19H20N4O4S/c1-11-15(12(2)23-18(20-11)21-19(22-23)28-4)9-16(24)27-10-13-6-5-7-14(8-13)17(25)26-3/h5-8H,9-10H2,1-4H3
InChIKeyORGJKUBQUVWKNI-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.54
Rot. Bonds6

About methyl 3-[[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxymethyl]benzoate

methyl 3-[[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxymethyl]benzoate (PubChem CID 8824042) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is methyl 3-[[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxymethyl]benzoate
PubChem CID8824042
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Namemethyl 3-[[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COC(=O)Cc2c(C)nc3nc(SC)nn3c2C)c1
InChIInChI=1S/C19H20N4O4S/c1-11-15(12(2)23-18(20-11)21-19(22-23)28-4)9-16(24)27-10-13-6-5-7-14(8-13)17(25)26-3/h5-8H,9-10H2,1-4H3
InChIKeyORGJKUBQUVWKNI-UHFFFAOYSA-N
XLogP2.54
TPSA95.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 3-[[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxymethyl]benzoate with MolForge

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Related Compounds

(3-fluorophenyl)methyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8823613
ethyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 30764762
pyridin-2-ylmethyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 38128190
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8823227
[(E)-3-phenylprop-2-enyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8823997
(4-oxo-4-thiophen-2-ylbutyl) 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8823987
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 55427722
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8824223
methyl 3-[[2-(4-fluorophenyl)acetyl]oxymethyl]benzoate
CID 78760155
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8823540
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8823767
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N'-(4-methoxypyrimidin-2-yl)acetohydrazide
CID 55635727

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxymethyl]benzoate?
The IUPAC name of methyl 3-[[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxymethyl]benzoate (CID 8824042) is methyl 3-[[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxymethyl]benzoate.
What is the SMILES notation for methyl 3-[[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxymethyl]benzoate?
The canonical SMILES for methyl 3-[[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxymethyl]benzoate is COC(=O)c1cccc(COC(=O)Cc2c(C)nc3nc(SC)nn3c2C)c1.
What is the InChIKey of methyl 3-[[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxymethyl]benzoate?
The InChIKey is ORGJKUBQUVWKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-11-15(12(2)23-18(20-11)21-19(22-23)28-4)9-16(24)27-10-13-6-5-7-14(8-13)17(25)26-3/h5-8H,9-10H2,1-4H3.
What are the key properties of methyl 3-[[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxymethyl]benzoate?
methyl 3-[[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxymethyl]benzoate has a molecular weight of 400.46 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxymethyl]benzoate is sourced from PubChem (CID 8824042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).