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

C21H19BrN4O4 — CID 3828451

IUPAC1-[(4-bromophenyl)methyl]-8-(4-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione
SMILESCOc1ccc(Oc2nc3c(c(=O)n(Cc4ccc(Br)cc4)c(=O)n3C)n2C)cc1
InChIInChI=1S/C21H19BrN4O4/c1-24-17-18(23-20(24)30-16-10-8-15(29-3)9-11-16)25(2)21(28)26(19(17)27)12-13-4-6-14(22)7-5-13/h4-11H,12H2,1-3H3
InChIKeyIWGCCEFGJFBUIB-UHFFFAOYSA-N
MW471.31 g/mol
LogP3.05
Rot. Bonds5

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

1-[(4-bromophenyl)methyl]-8-(4-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione (PubChem CID 3828451) has the molecular formula C21H19BrN4O4 and a molecular weight of 471.31 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-8-(4-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-8-(4-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione
PubChem CID3828451
Molecular FormulaC21H19BrN4O4
Molecular Weight471.31 g/mol
Exact Mass470.06
IUPAC Name1-[(4-bromophenyl)methyl]-8-(4-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione
SMILESCOc1ccc(Oc2nc3c(c(=O)n(Cc4ccc(Br)cc4)c(=O)n3C)n2C)cc1
InChIInChI=1S/C21H19BrN4O4/c1-24-17-18(23-20(24)30-16-10-8-15(29-3)9-11-16)25(2)21(28)26(19(17)27)12-13-4-6-14(22)7-5-13/h4-11H,12H2,1-3H3
InChIKeyIWGCCEFGJFBUIB-UHFFFAOYSA-N
XLogP3.05
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.31
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-8-(4-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(4-bromophenyl)methyl]-8-(4-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione (CID 3828451) is 1-[(4-bromophenyl)methyl]-8-(4-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-8-(4-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-8-(4-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione is COc1ccc(Oc2nc3c(c(=O)n(Cc4ccc(Br)cc4)c(=O)n3C)n2C)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-8-(4-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione?
The InChIKey is IWGCCEFGJFBUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O4/c1-24-17-18(23-20(24)30-16-10-8-15(29-3)9-11-16)25(2)21(28)26(19(17)27)12-13-4-6-14(22)7-5-13/h4-11H,12H2,1-3H3.
What are the key properties of 1-[(4-bromophenyl)methyl]-8-(4-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione?
1-[(4-bromophenyl)methyl]-8-(4-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione has a molecular weight of 471.31 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-8-(4-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 3828451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).