ethyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate

C20H34N6O4 — CID 73327367

About ethyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate

ethyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate (PubChem CID 73327367) has the molecular formula C20H34N6O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is ethyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
• PubChem CID: 73327367
• Molecular Formula: C20H34N6O4
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.26
• IUPAC Name: ethyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
• SMILES: CCCCCCN1C(N2CCN(CC(=O)OCC)CC2)=NC2C1C(=O)NC(=O)N2C
• InChI: InChI=1S/C20H34N6O4/c1-4-6-7-8-9-26-16-17(23(3)20(29)22-18(16)28)21-19(26)25-12-10-24(11-13-25)14-15(27)30-5-2/h16-17H,4-14H2,1-3H3,(H,22,28,29)
• InChIKey: NKSONWCIZLIXLE-UHFFFAOYSA-N
• XLogP: 0.30
• TPSA: 97.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate?

The IUPAC name of ethyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate (CID 73327367) is ethyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate.

What is the SMILES notation for ethyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate?

The canonical SMILES for ethyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate is CCCCCCN1C(N2CCN(CC(=O)OCC)CC2)=NC2C1C(=O)NC(=O)N2C.

What is the InChIKey of ethyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate?

The InChIKey is NKSONWCIZLIXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O4/c1-4-6-7-8-9-26-16-17(23(3)20(29)22-18(16)28)21-19(26)25-12-10-24(11-13-25)14-15(27)30-5-2/h16-17H,4-14H2,1-3H3,(H,22,28,29).

What are the key properties of ethyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate?

ethyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate has a molecular weight of 422.53 g/mol, XLogP of 0.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate is sourced from PubChem (CID 73327367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).