8-(1,3-benzodioxol-5-yloxy)-7-[(4-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione

C21H17BrN4O5 — CID 659202

IUPAC8-(1,3-benzodioxol-5-yloxy)-7-[(4-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3ccc4c(c3)OCO4)n2Cc2ccc(Br)cc2)n(C)c1=O
InChIInChI=1S/C21H17BrN4O5/c1-24-18-17(19(27)25(2)21(24)28)26(10-12-3-5-13(22)6-4-12)20(23-18)31-14-7-8-15-16(9-14)30-11-29-15/h3-9H,10-11H2,1-2H3
InChIKeyYYFNAUMKSAMZPX-UHFFFAOYSA-N
MW485.29 g/mol
LogP2.77
Rot. Bonds4

About 8-(1,3-benzodioxol-5-yloxy)-7-[(4-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-(1,3-benzodioxol-5-yloxy)-7-[(4-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 659202) has the molecular formula C21H17BrN4O5 and a molecular weight of 485.29 g/mol. Its IUPAC name is 8-(1,3-benzodioxol-5-yloxy)-7-[(4-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(1,3-benzodioxol-5-yloxy)-7-[(4-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID659202
Molecular FormulaC21H17BrN4O5
Molecular Weight485.29 g/mol
Exact Mass484.04
IUPAC Name8-(1,3-benzodioxol-5-yloxy)-7-[(4-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3ccc4c(c3)OCO4)n2Cc2ccc(Br)cc2)n(C)c1=O
InChIInChI=1S/C21H17BrN4O5/c1-24-18-17(19(27)25(2)21(24)28)26(10-12-3-5-13(22)6-4-12)20(23-18)31-14-7-8-15-16(9-14)30-11-29-15/h3-9H,10-11H2,1-2H3
InChIKeyYYFNAUMKSAMZPX-UHFFFAOYSA-N
XLogP2.77
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.29
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 8-(1,3-benzodioxol-5-yloxy)-7-[(4-bromophenyl)methyl]-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 8-(1,3-benzodioxol-5-yloxy)-7-[(4-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(1,3-benzodioxol-5-yloxy)-7-[(4-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 659202) is 8-(1,3-benzodioxol-5-yloxy)-7-[(4-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(1,3-benzodioxol-5-yloxy)-7-[(4-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(1,3-benzodioxol-5-yloxy)-7-[(4-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(Oc3ccc4c(c3)OCO4)n2Cc2ccc(Br)cc2)n(C)c1=O.
What is the InChIKey of 8-(1,3-benzodioxol-5-yloxy)-7-[(4-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is YYFNAUMKSAMZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O5/c1-24-18-17(19(27)25(2)21(24)28)26(10-12-3-5-13(22)6-4-12)20(23-18)31-14-7-8-15-16(9-14)30-11-29-15/h3-9H,10-11H2,1-2H3.
What are the key properties of 8-(1,3-benzodioxol-5-yloxy)-7-[(4-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-(1,3-benzodioxol-5-yloxy)-7-[(4-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 485.29 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzodioxol-5-yloxy)-7-[(4-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 659202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).