1-benzyl-3-(3-fluorophenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione

C26H21FN4O2 — CID 46061356

IUPAC1-benzyl-3-(3-fluorophenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
SMILESCc1ccccc1Cn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2-c1cccc(F)c1
InChIInChI=1S/C26H21FN4O2/c1-18-8-5-6-11-20(18)16-29-17-28-24-23(29)25(32)30(15-19-9-3-2-4-10-19)26(33)31(24)22-13-7-12-21(27)14-22/h2-14,17H,15-16H2,1H3
InChIKeyQQFZKDBSRLIPFQ-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.89
Rot. Bonds5

About 1-benzyl-3-(3-fluorophenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione

1-benzyl-3-(3-fluorophenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione (PubChem CID 46061356) has the molecular formula C26H21FN4O2 and a molecular weight of 440.48 g/mol. Its IUPAC name is 1-benzyl-3-(3-fluorophenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-3-(3-fluorophenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
PubChem CID46061356
Molecular FormulaC26H21FN4O2
Molecular Weight440.48 g/mol
Exact Mass440.16
IUPAC Name1-benzyl-3-(3-fluorophenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
SMILESCc1ccccc1Cn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2-c1cccc(F)c1
InChIInChI=1S/C26H21FN4O2/c1-18-8-5-6-11-20(18)16-29-17-28-24-23(29)25(32)30(15-19-9-3-2-4-10-19)26(33)31(24)22-13-7-12-21(27)14-22/h2-14,17H,15-16H2,1H3
InChIKeyQQFZKDBSRLIPFQ-UHFFFAOYSA-N
XLogP3.89
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-fluorophenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 1-benzyl-3-(3-fluorophenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione (CID 46061356) is 1-benzyl-3-(3-fluorophenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 1-benzyl-3-(3-fluorophenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 1-benzyl-3-(3-fluorophenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione is Cc1ccccc1Cn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2-c1cccc(F)c1.
What is the InChIKey of 1-benzyl-3-(3-fluorophenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is QQFZKDBSRLIPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O2/c1-18-8-5-6-11-20(18)16-29-17-28-24-23(29)25(32)30(15-19-9-3-2-4-10-19)26(33)31(24)22-13-7-12-21(27)14-22/h2-14,17H,15-16H2,1H3.
What are the key properties of 1-benzyl-3-(3-fluorophenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione?
1-benzyl-3-(3-fluorophenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 440.48 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-fluorophenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 46061356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).