N-[7-(2-hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-3-phenylprop-2-enehydrazonoyl bromide

C24H23BrN6O4 — CID 4304851

About N-[7-(2-hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-3-phenylprop-2-enehydrazonoyl bromide

N-[7-(2-hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-3-phenylprop-2-enehydrazonoyl bromide (PubChem CID 4304851) has the molecular formula C24H23BrN6O4 and a molecular weight of 539.39 g/mol. Its IUPAC name is N-[7-(2-hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-3-phenylprop-2-enehydrazonoyl bromide.

Molecular Properties

• Compound Name: N-[7-(2-hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-3-phenylprop-2-enehydrazonoyl bromide
• PubChem CID: 4304851
• Molecular Formula: C24H23BrN6O4
• Molecular Weight: 539.39 g/mol
• Exact Mass: 538.10
• IUPAC Name: N-[7-(2-hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-3-phenylprop-2-enehydrazonoyl bromide
• SMILES: Cn1c(=O)[nH]c(=O)c2c1nc(NN=C(Br)C=Cc1ccccc1)n2CC(O)COc1ccccc1
• InChI: InChI=1S/C24H23BrN6O4/c1-30-21-20(22(33)27-24(30)34)31(14-17(32)15-35-18-10-6-3-7-11-18)23(26-21)29-28-19(25)13-12-16-8-4-2-5-9-16/h2-13,17,32H,14-15H2,1H3,(H,26,29)(H,27,33,34)
• InChIKey: LWNRSMZDOPBWIT-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 126.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.39
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[7-(2-hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-3-phenylprop-2-enehydrazonoyl bromide?

The IUPAC name of N-[7-(2-hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-3-phenylprop-2-enehydrazonoyl bromide (CID 4304851) is N-[7-(2-hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-3-phenylprop-2-enehydrazonoyl bromide.

What is the SMILES notation for N-[7-(2-hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-3-phenylprop-2-enehydrazonoyl bromide?

The canonical SMILES for N-[7-(2-hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-3-phenylprop-2-enehydrazonoyl bromide is Cn1c(=O)[nH]c(=O)c2c1nc(NN=C(Br)C=Cc1ccccc1)n2CC(O)COc1ccccc1.

What is the InChIKey of N-[7-(2-hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-3-phenylprop-2-enehydrazonoyl bromide?

The InChIKey is LWNRSMZDOPBWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN6O4/c1-30-21-20(22(33)27-24(30)34)31(14-17(32)15-35-18-10-6-3-7-11-18)23(26-21)29-28-19(25)13-12-16-8-4-2-5-9-16/h2-13,17,32H,14-15H2,1H3,(H,26,29)(H,27,33,34).

What are the key properties of N-[7-(2-hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-3-phenylprop-2-enehydrazonoyl bromide?

N-[7-(2-hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-3-phenylprop-2-enehydrazonoyl bromide has a molecular weight of 539.39 g/mol, XLogP of 2.70, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(2-hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-3-phenylprop-2-enehydrazonoyl bromide is sourced from PubChem (CID 4304851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).