7-[2-(4-benzylphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione

C22H22N4O3 — CID 18678290

IUPAC7-[2-(4-benzylphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCOc2ccc(Cc3ccccc3)cc2)n(C)c1=O
InChIInChI=1S/C22H22N4O3/c1-24-20-19(21(27)25(2)22(24)28)26(15-23-20)12-13-29-18-10-8-17(9-11-18)14-16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3
InChIKeyBQZILXHRHLNYQC-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.10
Rot. Bonds6

About 7-[2-(4-benzylphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione

7-[2-(4-benzylphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 18678290) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 7-[2-(4-benzylphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(4-benzylphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID18678290
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name7-[2-(4-benzylphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCOc2ccc(Cc3ccccc3)cc2)n(C)c1=O
InChIInChI=1S/C22H22N4O3/c1-24-20-19(21(27)25(2)22(24)28)26(15-23-20)12-13-29-18-10-8-17(9-11-18)14-16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3
InChIKeyBQZILXHRHLNYQC-UHFFFAOYSA-N
XLogP2.10
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.10
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-(3-bromophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione
CID 4808156
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
CID 8025692
benzyl-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-methylazanium
CID 6969275
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenoxyethyl)acetamide
CID 27234230
benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-dimethylazanium
CID 10434822
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-chlorophenoxy)acetate
CID 3041624
7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione
CID 121334074
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 6924084
benzyl-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-dimethylazanium
CID 110175962
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(5-benzoyl-1-methylpyrrol-2-yl)acetate
CID 20980677

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-benzylphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-(4-benzylphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione (CID 18678290) is 7-[2-(4-benzylphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-(4-benzylphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-(4-benzylphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CCOc2ccc(Cc3ccccc3)cc2)n(C)c1=O.
What is the InChIKey of 7-[2-(4-benzylphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is BQZILXHRHLNYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-24-20-19(21(27)25(2)22(24)28)26(15-23-20)12-13-29-18-10-8-17(9-11-18)14-16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3.
What are the key properties of 7-[2-(4-benzylphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-(4-benzylphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 390.44 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-benzylphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 18678290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).