1-(bromomethyl)-8-chloro-7-ethyl-3-methylpurine-2,6-dione

C9H10BrClN4O2 — CID 67170826

IUPAC1-(bromomethyl)-8-chloro-7-ethyl-3-methylpurine-2,6-dione
SMILESCCn1c(Cl)nc2c1c(=O)n(CBr)c(=O)n2C
InChIInChI=1S/C9H10BrClN4O2/c1-3-14-5-6(12-8(14)11)13(2)9(17)15(4-10)7(5)16/h3-4H2,1-2H3
InChIKeyVRDGNHGURQFLJP-UHFFFAOYSA-N
MW321.56 g/mol
LogP0.92
Rot. Bonds2

About 1-(bromomethyl)-8-chloro-7-ethyl-3-methylpurine-2,6-dione

1-(bromomethyl)-8-chloro-7-ethyl-3-methylpurine-2,6-dione (PubChem CID 67170826) has the molecular formula C9H10BrClN4O2 and a molecular weight of 321.56 g/mol. Its IUPAC name is 1-(bromomethyl)-8-chloro-7-ethyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name1-(bromomethyl)-8-chloro-7-ethyl-3-methylpurine-2,6-dione
PubChem CID67170826
Molecular FormulaC9H10BrClN4O2
Molecular Weight321.56 g/mol
Exact Mass319.97
IUPAC Name1-(bromomethyl)-8-chloro-7-ethyl-3-methylpurine-2,6-dione
SMILESCCn1c(Cl)nc2c1c(=O)n(CBr)c(=O)n2C
InChIInChI=1S/C9H10BrClN4O2/c1-3-14-5-6(12-8(14)11)13(2)9(17)15(4-10)7(5)16/h3-4H2,1-2H3
InChIKeyVRDGNHGURQFLJP-UHFFFAOYSA-N
XLogP0.92
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.56
LogP ≤ 50.92
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

8-amino-1,7-diethyl-3-methylpurine-2,6-dione
CID 82464399
8-chloro-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione
CID 3048476
8-(chloromethyl)-1-ethyl-3,7-dimethylpurine-2,6-dione
CID 71396865
7-but-2-ynyl-8-chloro-1,3-dimethylpurine-2,6-dione
CID 22029437
8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione
CID 90440976
8-chloro-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 3239845
1,7-diethyl-3-methyl-2,6-dioxopurine-8-carboxylic acid
CID 82464410
1,7-diethyl-3-methyl-8-(methylaminomethyl)purine-2,6-dione
CID 82464413
7-[(4-bromophenyl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione
CID 598171
8-chloro-1-(cyclopropylmethyl)-3,7-dimethylpurine-2,6-dione
CID 153298083
ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 703754
1-(2-amino-2-methylpropyl)-7-ethyl-3,8-dimethylpurine-2,6-dione
CID 82466472

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-8-chloro-7-ethyl-3-methylpurine-2,6-dione?
The IUPAC name of 1-(bromomethyl)-8-chloro-7-ethyl-3-methylpurine-2,6-dione (CID 67170826) is 1-(bromomethyl)-8-chloro-7-ethyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 1-(bromomethyl)-8-chloro-7-ethyl-3-methylpurine-2,6-dione?
The canonical SMILES for 1-(bromomethyl)-8-chloro-7-ethyl-3-methylpurine-2,6-dione is CCn1c(Cl)nc2c1c(=O)n(CBr)c(=O)n2C.
What is the InChIKey of 1-(bromomethyl)-8-chloro-7-ethyl-3-methylpurine-2,6-dione?
The InChIKey is VRDGNHGURQFLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClN4O2/c1-3-14-5-6(12-8(14)11)13(2)9(17)15(4-10)7(5)16/h3-4H2,1-2H3.
What are the key properties of 1-(bromomethyl)-8-chloro-7-ethyl-3-methylpurine-2,6-dione?
1-(bromomethyl)-8-chloro-7-ethyl-3-methylpurine-2,6-dione has a molecular weight of 321.56 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-8-chloro-7-ethyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 67170826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).