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

C29H36N4O4 — CID 91303016

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

6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-ethyl-4-(hydroxymethyl)phenyl]ethyl]oxane-2,4-dione (PubChem CID 91303016) 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-[3-ethyl-4-(hydroxymethyl)phenyl]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-[3-ethyl-4-(hydroxymethyl)phenyl]ethyl]oxane-2,4-dione
• PubChem CID: 91303016
• 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-[3-ethyl-4-(hydroxymethyl)phenyl]ethyl]oxane-2,4-dione
• SMILES: CCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)ccc1CO
• InChI: InChI=1S/C29H36N4O4/c1-4-21-14-20(9-10-22(21)17-34)11-12-29(23-7-5-6-8-23)16-25(35)24(27(36)37-29)15-26-31-28-30-18(2)13-19(3)33(28)32-26/h9-10,13-14,23-24,34H,4-8,11-12,15-17H2,1-3H3
• InChIKey: VKLFUCANNTWGCH-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 106.68 Ų
• H-Bond Donors: 1
• 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	4.03
H-Bond Donors ≤ 5	1
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-[3-ethyl-4-(hydroxymethyl)phenyl]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-[3-ethyl-4-(hydroxymethyl)phenyl]ethyl]oxane-2,4-dione (CID 91303016) is 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-ethyl-4-(hydroxymethyl)phenyl]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-[3-ethyl-4-(hydroxymethyl)phenyl]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-[3-ethyl-4-(hydroxymethyl)phenyl]ethyl]oxane-2,4-dione is CCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)ccc1CO.

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

The InChIKey is VKLFUCANNTWGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-4-21-14-20(9-10-22(21)17-34)11-12-29(23-7-5-6-8-23)16-25(35)24(27(36)37-29)15-26-31-28-30-18(2)13-19(3)33(28)32-26/h9-10,13-14,23-24,34H,4-8,11-12,15-17H2,1-3H3.

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-[3-ethyl-4-(hydroxymethyl)phenyl]ethyl]oxane-2,4-dione?

6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[3-ethyl-4-(hydroxymethyl)phenyl]ethyl]oxane-2,4-dione has a molecular weight of 504.63 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 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-[3-ethyl-4-(hydroxymethyl)phenyl]ethyl]oxane-2,4-dione is sourced from PubChem (CID 91303016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).