7-benzyl-8-(2,5-dimethylphenoxy)-1,3-dimethylpurine-2,6-dione

C22H22N4O3 — CID 989638

IUPAC7-benzyl-8-(2,5-dimethylphenoxy)-1,3-dimethylpurine-2,6-dione
SMILESCc1ccc(C)c(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)c1
InChIInChI=1S/C22H22N4O3/c1-14-10-11-15(2)17(12-14)29-21-23-19-18(20(27)25(4)22(28)24(19)3)26(21)13-16-8-6-5-7-9-16/h5-12H,13H2,1-4H3
InChIKeyYPOMCIZTNXZMOO-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.89
Rot. Bonds4

About 7-benzyl-8-(2,5-dimethylphenoxy)-1,3-dimethylpurine-2,6-dione

7-benzyl-8-(2,5-dimethylphenoxy)-1,3-dimethylpurine-2,6-dione (PubChem CID 989638) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 7-benzyl-8-(2,5-dimethylphenoxy)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-(2,5-dimethylphenoxy)-1,3-dimethylpurine-2,6-dione
PubChem CID989638
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name7-benzyl-8-(2,5-dimethylphenoxy)-1,3-dimethylpurine-2,6-dione
SMILESCc1ccc(C)c(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)c1
InChIInChI=1S/C22H22N4O3/c1-14-10-11-15(2)17(12-14)29-21-23-19-18(20(27)25(4)22(28)24(19)3)26(21)13-16-8-6-5-7-9-16/h5-12H,13H2,1-4H3
InChIKeyYPOMCIZTNXZMOO-UHFFFAOYSA-N
XLogP2.89
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-benzyl-8-(2,5-dimethylphenoxy)-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-benzyl-8-(2,5-dimethylphenoxy)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-(2,5-dimethylphenoxy)-1,3-dimethylpurine-2,6-dione (CID 989638) is 7-benzyl-8-(2,5-dimethylphenoxy)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-(2,5-dimethylphenoxy)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-(2,5-dimethylphenoxy)-1,3-dimethylpurine-2,6-dione is Cc1ccc(C)c(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)c1.
What is the InChIKey of 7-benzyl-8-(2,5-dimethylphenoxy)-1,3-dimethylpurine-2,6-dione?
The InChIKey is YPOMCIZTNXZMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-14-10-11-15(2)17(12-14)29-21-23-19-18(20(27)25(4)22(28)24(19)3)26(21)13-16-8-6-5-7-9-16/h5-12H,13H2,1-4H3.
What are the key properties of 7-benzyl-8-(2,5-dimethylphenoxy)-1,3-dimethylpurine-2,6-dione?
7-benzyl-8-(2,5-dimethylphenoxy)-1,3-dimethylpurine-2,6-dione has a molecular weight of 390.44 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-(2,5-dimethylphenoxy)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 989638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).