1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione

C17H20N4O4 — CID 47045324

IUPAC1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCOCCOc2ccccc2)n(C)c1=O
InChIInChI=1S/C17H20N4O4/c1-19-15-14(16(22)20(2)17(19)23)21(12-18-15)8-9-24-10-11-25-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
InChIKeyKMEGEPKMMXYBAG-UHFFFAOYSA-N
MW344.37 g/mol
LogP0.53
Rot. Bonds7

About 1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione

1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione (PubChem CID 47045324) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione
PubChem CID47045324
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCOCCOc2ccccc2)n(C)c1=O
InChIInChI=1S/C17H20N4O4/c1-19-15-14(16(22)20(2)17(19)23)21(12-18-15)8-9-24-10-11-25-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
InChIKeyKMEGEPKMMXYBAG-UHFFFAOYSA-N
XLogP0.53
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[2-(4-benzylphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione
CID 18678290
7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione
CID 121334074
1,3-dimethyl-7-[2-(4-propoxyphenoxy)ethyl]purine-2,6-dione
CID 17435767
2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]ethylazanium chloride
CID 110180579
7-[2-(3-bromophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione
CID 4808156
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenoxyethyl)acetamide
CID 27234230
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
CID 8025692
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 6924084
1,3-dimethyl-7-[2-[2-(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]purine-2,6-dione;hydrochloride
CID 110180837
7-[2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]-1,3-dimethylpurine-2,6-dione
CID 110180881
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(5-benzoyl-1-methylpyrrol-2-yl)acetate
CID 20980677
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-chlorophenoxy)acetate
CID 3041624

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione (CID 47045324) is 1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione is Cn1c(=O)c2c(ncn2CCOCCOc2ccccc2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione?
The InChIKey is KMEGEPKMMXYBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-19-15-14(16(22)20(2)17(19)23)21(12-18-15)8-9-24-10-11-25-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione?
1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione has a molecular weight of 344.37 g/mol, XLogP of 0.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione is sourced from PubChem (CID 47045324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).