7-[(2-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione

C21H19FN4O4 — CID 4280649

IUPAC7-[(2-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
SMILESCOc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)c1
InChIInChI=1S/C21H19FN4O4/c1-24-18-17(19(27)25(2)21(24)28)26(12-13-7-4-5-10-16(13)22)20(23-18)30-15-9-6-8-14(11-15)29-3/h4-11H,12H2,1-3H3
InChIKeyFBKGZENXRFJUSV-UHFFFAOYSA-N
MW410.41 g/mol
LogP2.42
Rot. Bonds5

About 7-[(2-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione

7-[(2-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione (PubChem CID 4280649) has the molecular formula C21H19FN4O4 and a molecular weight of 410.41 g/mol. Its IUPAC name is 7-[(2-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
PubChem CID4280649
Molecular FormulaC21H19FN4O4
Molecular Weight410.41 g/mol
Exact Mass410.14
IUPAC Name7-[(2-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
SMILESCOc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)c1
InChIInChI=1S/C21H19FN4O4/c1-24-18-17(19(27)25(2)21(24)28)26(12-13-7-4-5-10-16(13)22)20(23-18)30-15-9-6-8-14(11-15)29-3/h4-11H,12H2,1-3H3
InChIKeyFBKGZENXRFJUSV-UHFFFAOYSA-N
XLogP2.42
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[(2-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(2-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione (CID 4280649) is 7-[(2-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione is COc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)c1.
What is the InChIKey of 7-[(2-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione?
The InChIKey is FBKGZENXRFJUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O4/c1-24-18-17(19(27)25(2)21(24)28)26(12-13-7-4-5-10-16(13)22)20(23-18)30-15-9-6-8-14(11-15)29-3/h4-11H,12H2,1-3H3.
What are the key properties of 7-[(2-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione?
7-[(2-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione has a molecular weight of 410.41 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 4280649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).