7-[2-(3-bromophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione

C15H15BrN4O3 — CID 4808156

IUPAC7-[2-(3-bromophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCOc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C15H15BrN4O3/c1-18-13-12(14(21)19(2)15(18)22)20(9-17-13)6-7-23-11-5-3-4-10(16)8-11/h3-5,8-9H,6-7H2,1-2H3
InChIKeyJSNPCYITBLKVNM-UHFFFAOYSA-N
MW379.21 g/mol
LogP1.28
Rot. Bonds4

About 7-[2-(3-bromophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione

7-[2-(3-bromophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 4808156) has the molecular formula C15H15BrN4O3 and a molecular weight of 379.21 g/mol. Its IUPAC name is 7-[2-(3-bromophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(3-bromophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID4808156
Molecular FormulaC15H15BrN4O3
Molecular Weight379.21 g/mol
Exact Mass378.03
IUPAC Name7-[2-(3-bromophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCOc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C15H15BrN4O3/c1-18-13-12(14(21)19(2)15(18)22)20(9-17-13)6-7-23-11-5-3-4-10(16)8-11/h3-5,8-9H,6-7H2,1-2H3
InChIKeyJSNPCYITBLKVNM-UHFFFAOYSA-N
XLogP1.28
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-dimethyl-7-[2-(4-propoxyphenoxy)ethyl]purine-2,6-dione
CID 17435767
1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione
CID 47045324
7-[2-(4-benzylphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione
CID 18678290
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenoxyethyl)acetamide
CID 27234230
7-[2-(2,4-dibromoanilino)ethyl]-1,3-dimethylpurine-2,6-dione
CID 24583462
1,3-dimethyl-7-[(3-propan-2-yloxyphenyl)methyl]purine-2,6-dione
CID 47045323
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(2,6-dichlorophenyl)acetate
CID 4879045
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
CID 8025692
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl nitrate
CID 21119445
2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]ethylazanium chloride
CID 110180579
1-[2-(3-bromophenoxy)ethyl]pyrrole-2,5-dione
CID 82124588
7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione
CID 21320137

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3-bromophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-(3-bromophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione (CID 4808156) is 7-[2-(3-bromophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-(3-bromophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-(3-bromophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CCOc2cccc(Br)c2)n(C)c1=O.
What is the InChIKey of 7-[2-(3-bromophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is JSNPCYITBLKVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O3/c1-18-13-12(14(21)19(2)15(18)22)20(9-17-13)6-7-23-11-5-3-4-10(16)8-11/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 7-[2-(3-bromophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-(3-bromophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 379.21 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3-bromophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 4808156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).