(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C17H15BrN4O4 — CID 55704871

IUPAC(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCc1c(C(=O)OCc2cc3c(cc2Br)OCCO3)cnc2ncnn12
InChIInChI=1S/C17H15BrN4O4/c1-2-13-11(7-19-17-20-9-21-22(13)17)16(23)26-8-10-5-14-15(6-12(10)18)25-4-3-24-14/h5-7,9H,2-4,8H2,1H3
InChIKeyPUWOEDZVETZUFG-UHFFFAOYSA-N
MW419.24 g/mol
LogP2.58
Rot. Bonds4

About (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 55704871) has the molecular formula C17H15BrN4O4 and a molecular weight of 419.24 g/mol. Its IUPAC name is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID55704871
Molecular FormulaC17H15BrN4O4
Molecular Weight419.24 g/mol
Exact Mass418.03
IUPAC Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCc1c(C(=O)OCc2cc3c(cc2Br)OCCO3)cnc2ncnn12
InChIInChI=1S/C17H15BrN4O4/c1-2-13-11(7-19-17-20-9-21-22(13)17)16(23)26-8-10-5-14-15(6-12(10)18)25-4-3-24-14/h5-7,9H,2-4,8H2,1H3
InChIKeyPUWOEDZVETZUFG-UHFFFAOYSA-N
XLogP2.58
TPSA87.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.24
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 55704871) is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCc1c(C(=O)OCc2cc3c(cc2Br)OCCO3)cnc2ncnn12.
What is the InChIKey of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is PUWOEDZVETZUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O4/c1-2-13-11(7-19-17-20-9-21-22(13)17)16(23)26-8-10-5-14-15(6-12(10)18)25-4-3-24-14/h5-7,9H,2-4,8H2,1H3.
What are the key properties of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 419.24 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 55704871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).