3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-7-[(3-nitrophenyl)methyl]purine-2,6-dione

C26H20FN5O5 — CID 46061825

About 3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-7-[(3-nitrophenyl)methyl]purine-2,6-dione

3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-7-[(3-nitrophenyl)methyl]purine-2,6-dione (PubChem CID 46061825) has the molecular formula C26H20FN5O5 and a molecular weight of 501.47 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-7-[(3-nitrophenyl)methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-7-[(3-nitrophenyl)methyl]purine-2,6-dione
• PubChem CID: 46061825
• Molecular Formula: C26H20FN5O5
• Molecular Weight: 501.47 g/mol
• Exact Mass: 501.14
• IUPAC Name: 3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-7-[(3-nitrophenyl)methyl]purine-2,6-dione
• SMILES: COc1ccc(Cn2c(=O)c3c(ncn3Cc3cccc([N+](=O)[O-])c3)n(-c3ccc(F)cc3)c2=O)cc1
• InChI: InChI=1S/C26H20FN5O5/c1-37-22-11-5-17(6-12-22)15-30-25(33)23-24(31(26(30)34)20-9-7-19(27)8-10-20)28-16-29(23)14-18-3-2-4-21(13-18)32(35)36/h2-13,16H,14-15H2,1H3
• InChIKey: MWAJDGGAOGANLM-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 114.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.47
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-7-[(3-nitrophenyl)methyl]purine-2,6-dione?

The IUPAC name of 3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-7-[(3-nitrophenyl)methyl]purine-2,6-dione (CID 46061825) is 3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-7-[(3-nitrophenyl)methyl]purine-2,6-dione.

What is the SMILES notation for 3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-7-[(3-nitrophenyl)methyl]purine-2,6-dione?

The canonical SMILES for 3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-7-[(3-nitrophenyl)methyl]purine-2,6-dione is COc1ccc(Cn2c(=O)c3c(ncn3Cc3cccc([N+](=O)[O-])c3)n(-c3ccc(F)cc3)c2=O)cc1.

What is the InChIKey of 3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-7-[(3-nitrophenyl)methyl]purine-2,6-dione?

The InChIKey is MWAJDGGAOGANLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O5/c1-37-22-11-5-17(6-12-22)15-30-25(33)23-24(31(26(30)34)20-9-7-19(27)8-10-20)28-16-29(23)14-18-3-2-4-21(13-18)32(35)36/h2-13,16H,14-15H2,1H3.

What are the key properties of 3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-7-[(3-nitrophenyl)methyl]purine-2,6-dione?

3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-7-[(3-nitrophenyl)methyl]purine-2,6-dione has a molecular weight of 501.47 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-7-[(3-nitrophenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 46061825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).