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

C20H21N5O5 — CID 8818137

IUPACmethyl 4-[[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxyacetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)COC(=O)Cc2c(C)nc3ncnn3c2C)cc1
InChIInChI=1S/C20H21N5O5/c1-12-16(13(2)25-20(24-12)22-11-23-25)8-18(27)30-10-17(26)21-9-14-4-6-15(7-5-14)19(28)29-3/h4-7,11H,8-10H2,1-3H3,(H,21,26)
InChIKeyJPYNFKSNIYDVNS-UHFFFAOYSA-N
MW411.42 g/mol
LogP0.93
Rot. Bonds7

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

methyl 4-[[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxyacetyl]amino]methyl]benzoate (PubChem CID 8818137) has the molecular formula C20H21N5O5 and a molecular weight of 411.42 g/mol. Its IUPAC name is methyl 4-[[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxyacetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxyacetyl]amino]methyl]benzoate
PubChem CID8818137
Molecular FormulaC20H21N5O5
Molecular Weight411.42 g/mol
Exact Mass411.15
IUPAC Namemethyl 4-[[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxyacetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)COC(=O)Cc2c(C)nc3ncnn3c2C)cc1
InChIInChI=1S/C20H21N5O5/c1-12-16(13(2)25-20(24-12)22-11-23-25)8-18(27)30-10-17(26)21-9-14-4-6-15(7-5-14)19(28)29-3/h4-7,11H,8-10H2,1-3H3,(H,21,26)
InChIKeyJPYNFKSNIYDVNS-UHFFFAOYSA-N
XLogP0.93
TPSA124.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl 4-[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxyacetyl]amino]benzoate
CID 8818151
[2-oxo-2-(2-phenylethylamino)ethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8818191
methyl 2-[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxyacetyl]amino]benzoate
CID 8818219
[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8819897
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8818066
[2-(4-ethoxyanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8818232
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8632671
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8819714
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8819942
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8818023
methyl 4-[[[2-[2-(2,6-dichlorophenyl)acetyl]oxyacetyl]amino]methyl]benzoate
CID 8013614
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8820085

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxyacetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxyacetyl]amino]methyl]benzoate (CID 8818137) is methyl 4-[[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxyacetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxyacetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxyacetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)COC(=O)Cc2c(C)nc3ncnn3c2C)cc1.
What is the InChIKey of methyl 4-[[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxyacetyl]amino]methyl]benzoate?
The InChIKey is JPYNFKSNIYDVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5/c1-12-16(13(2)25-20(24-12)22-11-23-25)8-18(27)30-10-17(26)21-9-14-4-6-15(7-5-14)19(28)29-3/h4-7,11H,8-10H2,1-3H3,(H,21,26).
What are the key properties of methyl 4-[[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxyacetyl]amino]methyl]benzoate?
methyl 4-[[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxyacetyl]amino]methyl]benzoate has a molecular weight of 411.42 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxyacetyl]amino]methyl]benzoate is sourced from PubChem (CID 8818137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).