8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)-1-methylpurine-2,6-dione

C12H17ClN4O3 — CID 82465077

IUPAC8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)-1-methylpurine-2,6-dione
SMILESCCn1c(CCl)nc2c1c(=O)n(C)c(=O)n2CCOC
InChIInChI=1S/C12H17ClN4O3/c1-4-16-8(7-13)14-10-9(16)11(18)15(2)12(19)17(10)5-6-20-3/h4-7H2,1-3H3
InChIKeyGBLMPKLJUQZHMU-UHFFFAOYSA-N
MW300.75 g/mol
LogP0.30
Rot. Bonds5

About 8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)-1-methylpurine-2,6-dione

8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)-1-methylpurine-2,6-dione (PubChem CID 82465077) has the molecular formula C12H17ClN4O3 and a molecular weight of 300.75 g/mol. Its IUPAC name is 8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)-1-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)-1-methylpurine-2,6-dione
PubChem CID82465077
Molecular FormulaC12H17ClN4O3
Molecular Weight300.75 g/mol
Exact Mass300.10
IUPAC Name8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)-1-methylpurine-2,6-dione
SMILESCCn1c(CCl)nc2c1c(=O)n(C)c(=O)n2CCOC
InChIInChI=1S/C12H17ClN4O3/c1-4-16-8(7-13)14-10-9(16)11(18)15(2)12(19)17(10)5-6-20-3/h4-7H2,1-3H3
InChIKeyGBLMPKLJUQZHMU-UHFFFAOYSA-N
XLogP0.30
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-(2-aminoethyl)-3-ethyl-8-(2-methoxyethyl)-1-methylpurine-2,6-dione
CID 82465860
8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)purine-2,6-dione
CID 82465458
1-ethyl-3-(2-methoxyethyl)-7-methyl-8-(methylaminomethyl)purine-2,6-dione
CID 82465054
8-(chloromethyl)-1-ethyl-3,7-dimethylpurine-2,6-dione
CID 71396865
7-(4-aminobutyl)-3-(2-methoxyethyl)-1,8-dimethylpurine-2,6-dione
CID 82465968
7-(2-aminoethyl)-8-cyclopropyl-3-(2-methoxyethyl)-1-methylpurine-2,6-dione
CID 82465978
7-(2-aminoethyl)-3-ethyl-1-methyl-8-(2-methylpropyl)purine-2,6-dione
CID 82465846
8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 7219690
7-(2-aminoethyl)-8-ethyl-1-methyl-3-propylpurine-2,6-dione
CID 82465873
7-(2-methoxyethyl)-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 6462253
8-(2-aminoethylamino)-1-ethyl-3-(2-methoxyethyl)-7-methylpurine-2,6-dione
CID 82465055
7-ethyl-1-methyl-8-(methylamino)-3-propylpurine-2,6-dione
CID 82464656

Frequently Asked Questions

What is the IUPAC name of 8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)-1-methylpurine-2,6-dione?
The IUPAC name of 8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)-1-methylpurine-2,6-dione (CID 82465077) is 8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)-1-methylpurine-2,6-dione.
What is the SMILES notation for 8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)-1-methylpurine-2,6-dione?
The canonical SMILES for 8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)-1-methylpurine-2,6-dione is CCn1c(CCl)nc2c1c(=O)n(C)c(=O)n2CCOC.
What is the InChIKey of 8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)-1-methylpurine-2,6-dione?
The InChIKey is GBLMPKLJUQZHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O3/c1-4-16-8(7-13)14-10-9(16)11(18)15(2)12(19)17(10)5-6-20-3/h4-7H2,1-3H3.
What are the key properties of 8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)-1-methylpurine-2,6-dione?
8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)-1-methylpurine-2,6-dione has a molecular weight of 300.75 g/mol, XLogP of 0.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)-1-methylpurine-2,6-dione is sourced from PubChem (CID 82465077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).