2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate

C16H16N4O4 — CID 8025692

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
SMILESCn1c(=O)c2c(ncn2CCOC(=O)c2ccccc2)n(C)c1=O
InChIInChI=1S/C16H16N4O4/c1-18-13-12(14(21)19(2)16(18)23)20(10-17-13)8-9-24-15(22)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeySEUNSICFYAFMSF-UHFFFAOYSA-N
MW328.33 g/mol
LogP0.29
Rot. Bonds4

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate (PubChem CID 8025692) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
PubChem CID8025692
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
SMILESCn1c(=O)c2c(ncn2CCOC(=O)c2ccccc2)n(C)c1=O
InChIInChI=1S/C16H16N4O4/c1-18-13-12(14(21)19(2)16(18)23)20(10-17-13)8-9-24-15(22)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeySEUNSICFYAFMSF-UHFFFAOYSA-N
XLogP0.29
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-ethylsulfonylbenzoate
CID 55385540
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-hydroxy-2-phenylpropanoate
CID 110180937
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 32961402
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-(2-hydroxyethylamino)benzoate
CID 55356120
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-hydroxy-3-methoxybenzoate
CID 55356166
[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl benzoate
CID 23455172
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(5-phenyl-1,3-oxazol-2-yl)benzoate
CID 35486402
1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione
CID 47045324
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 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 55424286
7-[2-(4-benzylphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione
CID 18678290

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate (CID 8025692) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate is Cn1c(=O)c2c(ncn2CCOC(=O)c2ccccc2)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate?
The InChIKey is SEUNSICFYAFMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-18-13-12(14(21)19(2)16(18)23)20(10-17-13)8-9-24-15(22)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate has a molecular weight of 328.33 g/mol, XLogP of 0.29, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate is sourced from PubChem (CID 8025692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).