8-(2,6-dimethyloxan-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine

C22H25FN4O2 — CID 157188086

About 8-(2,6-dimethyloxan-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine

8-(2,6-dimethyloxan-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 157188086) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 8-(2,6-dimethyloxan-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

• Compound Name: 8-(2,6-dimethyloxan-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine
• PubChem CID: 157188086
• Molecular Formula: C22H25FN4O2
• Molecular Weight: 396.47 g/mol
• Exact Mass: 396.20
• IUPAC Name: 8-(2,6-dimethyloxan-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine
• SMILES: CC1CC(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC(C)O1
• InChI: InChI=1S/C22H25FN4O2/c1-13-9-15(10-14(2)29-13)18-11-24-21(27-12-25-26-22(18)27)6-3-16-17-7-8-28-20(17)5-4-19(16)23/h4-5,11-15H,3,6-10H2,1-2H3
• InChIKey: HRTAVSOSXZCZMP-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 61.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.47
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-(2,6-dimethyloxan-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine?

The IUPAC name of 8-(2,6-dimethyloxan-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine (CID 157188086) is 8-(2,6-dimethyloxan-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine.

What is the SMILES notation for 8-(2,6-dimethyloxan-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine?

The canonical SMILES for 8-(2,6-dimethyloxan-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine is CC1CC(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC(C)O1.

What is the InChIKey of 8-(2,6-dimethyloxan-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine?

The InChIKey is HRTAVSOSXZCZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-13-9-15(10-14(2)29-13)18-11-24-21(27-12-25-26-22(18)27)6-3-16-17-7-8-28-20(17)5-4-19(16)23/h4-5,11-15H,3,6-10H2,1-2H3.

What are the key properties of 8-(2,6-dimethyloxan-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine?

8-(2,6-dimethyloxan-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 396.47 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,6-dimethyloxan-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 157188086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).