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

C21H19BrN4O4 — CID 5196910

IUPAC7-[(3-bromophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)cc1
InChIInChI=1S/C21H19BrN4O4/c1-24-18-17(19(27)25(2)21(24)28)26(12-13-5-4-6-14(22)11-13)20(23-18)30-16-9-7-15(29-3)8-10-16/h4-11H,12H2,1-3H3
InChIKeyDMQHBLITWVZVON-UHFFFAOYSA-N
MW471.31 g/mol
LogP3.05
Rot. Bonds5

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

7-[(3-bromophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione (PubChem CID 5196910) has the molecular formula C21H19BrN4O4 and a molecular weight of 471.31 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
PubChem CID5196910
Molecular FormulaC21H19BrN4O4
Molecular Weight471.31 g/mol
Exact Mass470.06
IUPAC Name7-[(3-bromophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)cc1
InChIInChI=1S/C21H19BrN4O4/c1-24-18-17(19(27)25(2)21(24)28)26(12-13-5-4-6-14(22)11-13)20(23-18)30-16-9-7-15(29-3)8-10-16/h4-11H,12H2,1-3H3
InChIKeyDMQHBLITWVZVON-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 7-[(3-bromophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione (CID 5196910) is 7-[(3-bromophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione is COc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)cc1.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione?
The InChIKey is DMQHBLITWVZVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O4/c1-24-18-17(19(27)25(2)21(24)28)26(12-13-5-4-6-14(22)11-13)20(23-18)30-16-9-7-15(29-3)8-10-16/h4-11H,12H2,1-3H3.
What are the key properties of 7-[(3-bromophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione?
7-[(3-bromophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-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 7-[(3-bromophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 5196910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).