6-(2,2-dimethoxyethyl)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine

C13H16N6O3 — CID 69312099

IUPAC6-(2,2-dimethoxyethyl)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCOC(Cc1c(N)nc2nc(-c3ccco3)nn2c1N)OC
InChIInChI=1S/C13H16N6O3/c1-20-9(21-2)6-7-10(14)16-13-17-12(8-4-3-5-22-8)18-19(13)11(7)15/h3-5,9H,6,15H2,1-2H3,(H2,14,16,17,18)
InChIKeyXZNCXPASDYUQGM-UHFFFAOYSA-N
MW304.31 g/mol
LogP0.71
Rot. Bonds5

About 6-(2,2-dimethoxyethyl)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine

6-(2,2-dimethoxyethyl)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 69312099) has the molecular formula C13H16N6O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is 6-(2,2-dimethoxyethyl)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name6-(2,2-dimethoxyethyl)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID69312099
Molecular FormulaC13H16N6O3
Molecular Weight304.31 g/mol
Exact Mass304.13
IUPAC Name6-(2,2-dimethoxyethyl)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCOC(Cc1c(N)nc2nc(-c3ccco3)nn2c1N)OC
InChIInChI=1S/C13H16N6O3/c1-20-9(21-2)6-7-10(14)16-13-17-12(8-4-3-5-22-8)18-19(13)11(7)15/h3-5,9H,6,15H2,1-2H3,(H2,14,16,17,18)
InChIKeyXZNCXPASDYUQGM-UHFFFAOYSA-N
XLogP0.71
TPSA126.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethoxyethyl)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 6-(2,2-dimethoxyethyl)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine (CID 69312099) is 6-(2,2-dimethoxyethyl)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 6-(2,2-dimethoxyethyl)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 6-(2,2-dimethoxyethyl)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine is COC(Cc1c(N)nc2nc(-c3ccco3)nn2c1N)OC.
What is the InChIKey of 6-(2,2-dimethoxyethyl)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is XZNCXPASDYUQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O3/c1-20-9(21-2)6-7-10(14)16-13-17-12(8-4-3-5-22-8)18-19(13)11(7)15/h3-5,9H,6,15H2,1-2H3,(H2,14,16,17,18).
What are the key properties of 6-(2,2-dimethoxyethyl)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine?
6-(2,2-dimethoxyethyl)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 304.31 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethoxyethyl)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 69312099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).