3-[3-(4-ethylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)propanamide

C22H19FN4O3 — CID 50827337

About 3-[3-(4-ethylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)propanamide

3-[3-(4-ethylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)propanamide (PubChem CID 50827337) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is 3-[3-(4-ethylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: 3-[3-(4-ethylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)propanamide
• PubChem CID: 50827337
• Molecular Formula: C22H19FN4O3
• Molecular Weight: 406.42 g/mol
• Exact Mass: 406.14
• IUPAC Name: 3-[3-(4-ethylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)propanamide
• SMILES: CCc1ccc(-c2noc3c(=O)n(CCC(=O)Nc4cccc(F)c4)cnc23)cc1
• InChI: InChI=1S/C22H19FN4O3/c1-2-14-6-8-15(9-7-14)19-20-21(30-26-19)22(29)27(13-24-20)11-10-18(28)25-17-5-3-4-16(23)12-17/h3-9,12-13H,2,10-11H2,1H3,(H,25,28)
• InChIKey: YHNJFAKZXVCPJK-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 90.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.42
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)propanamide?

The IUPAC name of 3-[3-(4-ethylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)propanamide (CID 50827337) is 3-[3-(4-ethylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)propanamide.

What is the SMILES notation for 3-[3-(4-ethylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)propanamide?

The canonical SMILES for 3-[3-(4-ethylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)propanamide is CCc1ccc(-c2noc3c(=O)n(CCC(=O)Nc4cccc(F)c4)cnc23)cc1.

What is the InChIKey of 3-[3-(4-ethylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)propanamide?

The InChIKey is YHNJFAKZXVCPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3/c1-2-14-6-8-15(9-7-14)19-20-21(30-26-19)22(29)27(13-24-20)11-10-18(28)25-17-5-3-4-16(23)12-17/h3-9,12-13H,2,10-11H2,1H3,(H,25,28).

What are the key properties of 3-[3-(4-ethylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)propanamide?

3-[3-(4-ethylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)propanamide has a molecular weight of 406.42 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-ethylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)propanamide is sourced from PubChem (CID 50827337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).