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

C29H36N4O4 — CID 91080184

About 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(4-ethoxy-3-methylphenyl)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-methylphenyl)ethyl]oxane-2,4-dione (PubChem CID 91080184) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 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-methylphenyl)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-methylphenyl)ethyl]oxane-2,4-dione
• PubChem CID: 91080184
• Molecular Formula: C29H36N4O4
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.27
• IUPAC Name: 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(4-ethoxy-3-methylphenyl)ethyl]oxane-2,4-dione
• SMILES: CCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1C
• InChI: InChI=1S/C29H36N4O4/c1-5-36-25-11-10-21(14-18(25)2)12-13-29(22-8-6-7-9-22)17-24(34)23(27(35)37-29)16-26-31-28-30-19(3)15-20(4)33(28)32-26/h10-11,14-15,22-23H,5-9,12-13,16-17H2,1-4H3
• InChIKey: LPXLBGILVHMBHG-UHFFFAOYSA-N
• XLogP: 4.68
• 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	504.63
LogP ≤ 5	4.68
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-methylphenyl)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-methylphenyl)ethyl]oxane-2,4-dione (CID 91080184) is 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(4-ethoxy-3-methylphenyl)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-methylphenyl)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-methylphenyl)ethyl]oxane-2,4-dione is CCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1C.

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-methylphenyl)ethyl]oxane-2,4-dione?

The InChIKey is LPXLBGILVHMBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-5-36-25-11-10-21(14-18(25)2)12-13-29(22-8-6-7-9-22)17-24(34)23(27(35)37-29)16-26-31-28-30-19(3)15-20(4)33(28)32-26/h10-11,14-15,22-23H,5-9,12-13,16-17H2,1-4H3.

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-methylphenyl)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-methylphenyl)ethyl]oxane-2,4-dione has a molecular weight of 504.63 g/mol, XLogP of 4.68, 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-methylphenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 91080184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).