[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate

C19H19N5O5 — CID 55665431

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate
SMILESCc1cc(C)n2nc(CC(=O)OCC(=O)NCc3ccc4c(c3)OCO4)nc2n1
InChIInChI=1S/C19H19N5O5/c1-11-5-12(2)24-19(21-11)22-16(23-24)7-18(26)27-9-17(25)20-8-13-3-4-14-15(6-13)29-10-28-14/h3-6H,7-10H2,1-2H3,(H,20,25)
InChIKeyASRSPRBLAKTNKC-UHFFFAOYSA-N
MW397.39 g/mol
LogP0.87
Rot. Bonds6

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate (PubChem CID 55665431) has the molecular formula C19H19N5O5 and a molecular weight of 397.39 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate
PubChem CID55665431
Molecular FormulaC19H19N5O5
Molecular Weight397.39 g/mol
Exact Mass397.14
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate
SMILESCc1cc(C)n2nc(CC(=O)OCC(=O)NCc3ccc4c(c3)OCO4)nc2n1
InChIInChI=1S/C19H19N5O5/c1-11-5-12(2)24-19(21-11)22-16(23-24)7-18(26)27-9-17(25)20-8-13-3-4-14-15(6-13)29-10-28-14/h3-6H,7-10H2,1-2H3,(H,20,25)
InChIKeyASRSPRBLAKTNKC-UHFFFAOYSA-N
XLogP0.87
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 38766637
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 2514782
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2436664
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 2126274
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate
CID 55665428
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954905
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] isoquinoline-1-carboxylate
CID 71823403
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 2352522
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
CID 2999117
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate
CID 5115531
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2352568
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2357345

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate (CID 55665431) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate is Cc1cc(C)n2nc(CC(=O)OCC(=O)NCc3ccc4c(c3)OCO4)nc2n1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate?
The InChIKey is ASRSPRBLAKTNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O5/c1-11-5-12(2)24-19(21-11)22-16(23-24)7-18(26)27-9-17(25)20-8-13-3-4-14-15(6-13)29-10-28-14/h3-6H,7-10H2,1-2H3,(H,20,25).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate has a molecular weight of 397.39 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate is sourced from PubChem (CID 55665431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).