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

C10H13ClN4O2 — CID 71396865

IUPAC8-(chloromethyl)-1-ethyl-3,7-dimethylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(CCl)n2C)n(C)c1=O
InChIInChI=1S/C10H13ClN4O2/c1-4-15-9(16)7-8(14(3)10(15)17)12-6(5-11)13(7)2/h4-5H2,1-3H3
InChIKeyXWVRKWBGVBWTJC-UHFFFAOYSA-N
MW256.69 g/mol
LogP0.19
Rot. Bonds2

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

8-(chloromethyl)-1-ethyl-3,7-dimethylpurine-2,6-dione (PubChem CID 71396865) has the molecular formula C10H13ClN4O2 and a molecular weight of 256.69 g/mol. Its IUPAC name is 8-(chloromethyl)-1-ethyl-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(chloromethyl)-1-ethyl-3,7-dimethylpurine-2,6-dione
PubChem CID71396865
Molecular FormulaC10H13ClN4O2
Molecular Weight256.69 g/mol
Exact Mass256.07
IUPAC Name8-(chloromethyl)-1-ethyl-3,7-dimethylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(CCl)n2C)n(C)c1=O
InChIInChI=1S/C10H13ClN4O2/c1-4-15-9(16)7-8(14(3)10(15)17)12-6(5-11)13(7)2/h4-5H2,1-3H3
InChIKeyXWVRKWBGVBWTJC-UHFFFAOYSA-N
XLogP0.19
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,7-diethyl-3-methyl-8-(methylaminomethyl)purine-2,6-dione
CID 82464413
8-(2-aminoethyl)-1,3-diethyl-7-methylpurine-2,6-dione
CID 82464444
8-amino-1,7-diethyl-3-methylpurine-2,6-dione
CID 82464399
1-ethyl-3,7-dimethyl-8-(trifluoromethyl)purine-2,6-dione
CID 86292478
1-(bromomethyl)-8-chloro-7-ethyl-3-methylpurine-2,6-dione
CID 67170826
1,7-diethyl-3-methyl-2,6-dioxopurine-8-carboxylic acid
CID 82464410
1,3-diethyl-7-methyl-8-(2-phenylethyl)purine-2,6-dione
CID 122191021
8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)-1-methylpurine-2,6-dione
CID 82465077
1-ethyl-3,7-dimethyl-8-(pentylamino)purine-2,6-dione
CID 45496891
1-(2-amino-2-methylpropyl)-7,8-diethyl-3-methylpurine-2,6-dione
CID 82466482
7-(1-aminopropan-2-yl)-1-ethyl-3-methyl-8-(2-methylpropyl)purine-2,6-dione
CID 82466022
1-ethyl-7-methyl-8-(methylaminomethyl)-3-propan-2-ylpurine-2,6-dione
CID 82464569

Frequently Asked Questions

What is the IUPAC name of 8-(chloromethyl)-1-ethyl-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-(chloromethyl)-1-ethyl-3,7-dimethylpurine-2,6-dione (CID 71396865) is 8-(chloromethyl)-1-ethyl-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(chloromethyl)-1-ethyl-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(chloromethyl)-1-ethyl-3,7-dimethylpurine-2,6-dione is CCn1c(=O)c2c(nc(CCl)n2C)n(C)c1=O.
What is the InChIKey of 8-(chloromethyl)-1-ethyl-3,7-dimethylpurine-2,6-dione?
The InChIKey is XWVRKWBGVBWTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O2/c1-4-15-9(16)7-8(14(3)10(15)17)12-6(5-11)13(7)2/h4-5H2,1-3H3.
What are the key properties of 8-(chloromethyl)-1-ethyl-3,7-dimethylpurine-2,6-dione?
8-(chloromethyl)-1-ethyl-3,7-dimethylpurine-2,6-dione has a molecular weight of 256.69 g/mol, XLogP of 0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(chloromethyl)-1-ethyl-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 71396865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).