N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(6-ethoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

C21H20N6O2 — CID 121432941

IUPACN-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(6-ethoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCCOc1ccc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cn1
InChIInChI=1S/C21H20N6O2/c1-2-28-19-7-6-15(10-22-19)17-12-24-21(27-13-25-26-20(17)27)23-11-14-4-3-5-18-16(14)8-9-29-18/h3-7,10,12-13H,2,8-9,11H2,1H3,(H,23,24)
InChIKeyXTNPGGSAHBUWJK-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.13
Rot. Bonds6

About N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(6-ethoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(6-ethoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 121432941) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(6-ethoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(6-ethoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID121432941
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC NameN-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(6-ethoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCCOc1ccc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cn1
InChIInChI=1S/C21H20N6O2/c1-2-28-19-7-6-15(10-22-19)17-12-24-21(27-13-25-26-20(17)27)23-11-14-4-3-5-18-16(14)8-9-29-18/h3-7,10,12-13H,2,8-9,11H2,1H3,(H,23,24)
InChIKeyXTNPGGSAHBUWJK-UHFFFAOYSA-N
XLogP3.13
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(6-ethoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(6-ethoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 121432941) is N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(6-ethoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(6-ethoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(6-ethoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is CCOc1ccc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cn1.
What is the InChIKey of N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(6-ethoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is XTNPGGSAHBUWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-2-28-19-7-6-15(10-22-19)17-12-24-21(27-13-25-26-20(17)27)23-11-14-4-3-5-18-16(14)8-9-29-18/h3-7,10,12-13H,2,8-9,11H2,1H3,(H,23,24).
What are the key properties of N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(6-ethoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(6-ethoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 388.43 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(6-ethoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 121432941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).