7-benzyl-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione

C21H20N4O4 — CID 3596257

IUPAC7-benzyl-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1
InChIInChI=1S/C21H20N4O4/c1-23-18-17(19(26)24(2)21(23)27)25(13-14-7-5-4-6-8-14)20(22-18)29-16-11-9-15(28-3)10-12-16/h4-12H,13H2,1-3H3
InChIKeyDIWGZQJVUZXPIY-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.28
Rot. Bonds5

About 7-benzyl-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione

7-benzyl-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione (PubChem CID 3596257) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 7-benzyl-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
PubChem CID3596257
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name7-benzyl-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1
InChIInChI=1S/C21H20N4O4/c1-23-18-17(19(26)24(2)21(23)27)25(13-14-7-5-4-6-8-14)20(22-18)29-16-11-9-15(28-3)10-12-16/h4-12H,13H2,1-3H3
InChIKeyDIWGZQJVUZXPIY-UHFFFAOYSA-N
XLogP2.28
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione (CID 3596257) is 7-benzyl-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione is COc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1.
What is the InChIKey of 7-benzyl-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione?
The InChIKey is DIWGZQJVUZXPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-23-18-17(19(26)24(2)21(23)27)25(13-14-7-5-4-6-8-14)20(22-18)29-16-11-9-15(28-3)10-12-16/h4-12H,13H2,1-3H3.
What are the key properties of 7-benzyl-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione?
7-benzyl-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione has a molecular weight of 392.42 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3596257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).