7-butyl-8-chloro-1,3-dimethylpurine-2,6-dione

C11H15ClN4O2 — CID 611711

IUPAC7-butyl-8-chloro-1,3-dimethylpurine-2,6-dione
SMILESCCCCn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C11H15ClN4O2/c1-4-5-6-16-7-8(13-10(16)12)14(2)11(18)15(3)9(7)17/h4-6H2,1-3H3
InChIKeyYGYJVWCTRPUMDI-UHFFFAOYSA-N
MW270.72 g/mol
LogP0.89
Rot. Bonds3

About 7-butyl-8-chloro-1,3-dimethylpurine-2,6-dione

7-butyl-8-chloro-1,3-dimethylpurine-2,6-dione (PubChem CID 611711) has the molecular formula C11H15ClN4O2 and a molecular weight of 270.72 g/mol. Its IUPAC name is 7-butyl-8-chloro-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-butyl-8-chloro-1,3-dimethylpurine-2,6-dione
PubChem CID611711
Molecular FormulaC11H15ClN4O2
Molecular Weight270.72 g/mol
Exact Mass270.09
IUPAC Name7-butyl-8-chloro-1,3-dimethylpurine-2,6-dione
SMILESCCCCn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C11H15ClN4O2/c1-4-5-6-16-7-8(13-10(16)12)14(2)11(18)15(3)9(7)17/h4-6H2,1-3H3
InChIKeyYGYJVWCTRPUMDI-UHFFFAOYSA-N
XLogP0.89
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-butyl-8-chloro-1,3-dimethylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-butyl-8-chloro-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-butyl-8-chloro-1,3-dimethylpurine-2,6-dione (CID 611711) is 7-butyl-8-chloro-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-butyl-8-chloro-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-butyl-8-chloro-1,3-dimethylpurine-2,6-dione is CCCCn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-butyl-8-chloro-1,3-dimethylpurine-2,6-dione?
The InChIKey is YGYJVWCTRPUMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O2/c1-4-5-6-16-7-8(13-10(16)12)14(2)11(18)15(3)9(7)17/h4-6H2,1-3H3.
What are the key properties of 7-butyl-8-chloro-1,3-dimethylpurine-2,6-dione?
7-butyl-8-chloro-1,3-dimethylpurine-2,6-dione has a molecular weight of 270.72 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-8-chloro-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 611711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).