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

C26H20FN5O5 — CID 46061825

IUPAC3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-7-[(3-nitrophenyl)methyl]purine-2,6-dione
SMILESCOc1ccc(Cn2c(=O)c3c(ncn3Cc3cccc([N+](=O)[O-])c3)n(-c3ccc(F)cc3)c2=O)cc1
InChIInChI=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
InChIKeyMWAJDGGAOGANLM-UHFFFAOYSA-N
MW501.47 g/mol
LogP3.50
Rot. Bonds7

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 Name3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-7-[(3-nitrophenyl)methyl]purine-2,6-dione
PubChem CID46061825
Molecular FormulaC26H20FN5O5
Molecular Weight501.47 g/mol
Exact Mass501.14
IUPAC Name3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-7-[(3-nitrophenyl)methyl]purine-2,6-dione
SMILESCOc1ccc(Cn2c(=O)c3c(ncn3Cc3cccc([N+](=O)[O-])c3)n(-c3ccc(F)cc3)c2=O)cc1
InChIInChI=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
InChIKeyMWAJDGGAOGANLM-UHFFFAOYSA-N
XLogP3.50
TPSA114.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).