6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(4-ethoxy-3-fluorophenyl)ethyl]oxane-2,4-dione

C28H33FN4O4 — CID 90856245

About 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(4-ethoxy-3-fluorophenyl)ethyl]oxane-2,4-dione

6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(4-ethoxy-3-fluorophenyl)ethyl]oxane-2,4-dione (PubChem CID 90856245) has the molecular formula C28H33FN4O4 and a molecular weight of 508.59 g/mol. Its IUPAC name is 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(4-ethoxy-3-fluorophenyl)ethyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(4-ethoxy-3-fluorophenyl)ethyl]oxane-2,4-dione
• PubChem CID: 90856245
• Molecular Formula: C28H33FN4O4
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.25
• IUPAC Name: 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(4-ethoxy-3-fluorophenyl)ethyl]oxane-2,4-dione
• SMILES: CCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1F
• InChI: InChI=1S/C28H33FN4O4/c1-4-36-24-10-9-19(14-22(24)29)11-12-28(20-7-5-6-8-20)16-23(34)21(26(35)37-28)15-25-31-27-30-17(2)13-18(3)33(27)32-25/h9-10,13-14,20-21H,4-8,11-12,15-16H2,1-3H3
• InChIKey: MYUUTPHICFDDJZ-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 95.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(4-ethoxy-3-fluorophenyl)ethyl]oxane-2,4-dione?

The IUPAC name of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(4-ethoxy-3-fluorophenyl)ethyl]oxane-2,4-dione (CID 90856245) is 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(4-ethoxy-3-fluorophenyl)ethyl]oxane-2,4-dione.

What is the SMILES notation for 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(4-ethoxy-3-fluorophenyl)ethyl]oxane-2,4-dione?

The canonical SMILES for 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(4-ethoxy-3-fluorophenyl)ethyl]oxane-2,4-dione is CCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1F.

What is the InChIKey of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(4-ethoxy-3-fluorophenyl)ethyl]oxane-2,4-dione?

The InChIKey is MYUUTPHICFDDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O4/c1-4-36-24-10-9-19(14-22(24)29)11-12-28(20-7-5-6-8-20)16-23(34)21(26(35)37-28)15-25-31-27-30-17(2)13-18(3)33(27)32-25/h9-10,13-14,20-21H,4-8,11-12,15-16H2,1-3H3.

What are the key properties of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(4-ethoxy-3-fluorophenyl)ethyl]oxane-2,4-dione?

6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(4-ethoxy-3-fluorophenyl)ethyl]oxane-2,4-dione has a molecular weight of 508.59 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(4-ethoxy-3-fluorophenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 90856245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).