[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C17H15N5O5 — CID 2092972

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)nc2n1
InChIInChI=1S/C17H15N5O5/c1-9-5-10(2)22-17(18-9)20-15(21-22)16(24)25-7-14(23)19-11-3-4-12-13(6-11)27-8-26-12/h3-6H,7-8H2,1-2H3,(H,19,23)
InChIKeyKEYDECVLKJGVCL-UHFFFAOYSA-N
MW369.34 g/mol
LogP1.27
Rot. Bonds4

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 2092972) has the molecular formula C17H15N5O5 and a molecular weight of 369.34 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID2092972
Molecular FormulaC17H15N5O5
Molecular Weight369.34 g/mol
Exact Mass369.11
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)nc2n1
InChIInChI=1S/C17H15N5O5/c1-9-5-10(2)22-17(18-9)20-15(21-22)16(24)25-7-14(23)19-11-3-4-12-13(6-11)27-8-26-12/h3-6H,7-8H2,1-2H3,(H,19,23)
InChIKeyKEYDECVLKJGVCL-UHFFFAOYSA-N
XLogP1.27
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 2092972) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)nc2n1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is KEYDECVLKJGVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O5/c1-9-5-10(2)22-17(18-9)20-15(21-22)16(24)25-7-14(23)19-11-3-4-12-13(6-11)27-8-26-12/h3-6H,7-8H2,1-2H3,(H,19,23).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 369.34 g/mol, XLogP of 1.27, 4 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-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 2092972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).