[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C18H17N5O5 — CID 3972709

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-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)OCCO4)nc2n1
InChIInChI=1S/C18H17N5O5/c1-10-7-11(2)23-18(19-10)21-16(22-23)17(25)28-9-15(24)20-12-3-4-13-14(8-12)27-6-5-26-13/h3-4,7-8H,5-6,9H2,1-2H3,(H,20,24)
InChIKeyIQJQCJGABLBTBY-UHFFFAOYSA-N
MW383.36 g/mol
LogP1.31
Rot. Bonds4

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 3972709) has the molecular formula C18H17N5O5 and a molecular weight of 383.36 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID3972709
Molecular FormulaC18H17N5O5
Molecular Weight383.36 g/mol
Exact Mass383.12
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-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)OCCO4)nc2n1
InChIInChI=1S/C18H17N5O5/c1-10-7-11(2)23-18(19-10)21-16(22-23)17(25)28-9-15(24)20-12-3-4-13-14(8-12)27-6-5-26-13/h3-4,7-8H,5-6,9H2,1-2H3,(H,20,24)
InChIKeyIQJQCJGABLBTBY-UHFFFAOYSA-N
XLogP1.31
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 3972709) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-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)OCCO4)nc2n1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is IQJQCJGABLBTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O5/c1-10-7-11(2)23-18(19-10)21-16(22-23)17(25)28-9-15(24)20-12-3-4-13-14(8-12)27-6-5-26-13/h3-4,7-8H,5-6,9H2,1-2H3,(H,20,24).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 383.36 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 3972709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).