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

C11H15ClN4O3 — CID 82465458

IUPAC8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)purine-2,6-dione
SMILESCCn1c(CCl)nc2c1c(=O)[nH]c(=O)n2CCOC
InChIInChI=1S/C11H15ClN4O3/c1-3-15-7(6-12)13-9-8(15)10(17)14-11(18)16(9)4-5-19-2/h3-6H2,1-2H3,(H,14,17,18)
InChIKeyKNIPZSQMOWCELF-UHFFFAOYSA-N
MW286.72 g/mol
LogP0.29
Rot. Bonds5

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

8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)purine-2,6-dione (PubChem CID 82465458) has the molecular formula C11H15ClN4O3 and a molecular weight of 286.72 g/mol. Its IUPAC name is 8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)purine-2,6-dione
PubChem CID82465458
Molecular FormulaC11H15ClN4O3
Molecular Weight286.72 g/mol
Exact Mass286.08
IUPAC Name8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)purine-2,6-dione
SMILESCCn1c(CCl)nc2c1c(=O)[nH]c(=O)n2CCOC
InChIInChI=1S/C11H15ClN4O3/c1-3-15-7(6-12)13-9-8(15)10(17)14-11(18)16(9)4-5-19-2/h3-6H2,1-2H3,(H,14,17,18)
InChIKeyKNIPZSQMOWCELF-UHFFFAOYSA-N
XLogP0.29
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(aminomethyl)-7-ethyl-3-(2-methoxyethyl)purine-2,6-dione
CID 82465449
7-ethyl-8-(ethylamino)-3-(2-methoxyethyl)purine-2,6-dione
CID 82465455
8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)-1-methylpurine-2,6-dione
CID 82465077
7-ethyl-8-(2-hydroxyethylamino)-3-(2-methoxyethyl)purine-2,6-dione
CID 82465462
7-benzyl-8-cyclopentyl-3-(2-methoxyethyl)purine-2,6-dione
CID 19699213
7-(2-methoxyethyl)-3-methyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
CID 4906288
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate
CID 7503949
3-(2-methoxyethyl)-7-methyl-8-piperidin-4-ylpurine-2,6-dione
CID 82464231
8-amino-3-(2-methoxyethyl)-7H-purine-2,6-dione
CID 82465398
3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione
CID 4962825
7-(2-methoxyethyl)-3-methyl-8-(methylamino)purine-2,6-dione
CID 652075
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methoxybenzoate
CID 7503927

Frequently Asked Questions

What is the IUPAC name of 8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)purine-2,6-dione?
The IUPAC name of 8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)purine-2,6-dione (CID 82465458) is 8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)purine-2,6-dione.
What is the SMILES notation for 8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)purine-2,6-dione?
The canonical SMILES for 8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)purine-2,6-dione is CCn1c(CCl)nc2c1c(=O)[nH]c(=O)n2CCOC.
What is the InChIKey of 8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)purine-2,6-dione?
The InChIKey is KNIPZSQMOWCELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O3/c1-3-15-7(6-12)13-9-8(15)10(17)14-11(18)16(9)4-5-19-2/h3-6H2,1-2H3,(H,14,17,18).
What are the key properties of 8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)purine-2,6-dione?
8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)purine-2,6-dione has a molecular weight of 286.72 g/mol, XLogP of 0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)purine-2,6-dione is sourced from PubChem (CID 82465458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).