3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione

C18H21ClN4O2 — CID 4962825

IUPAC3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione
SMILESCC(C)CCn1c(CCl)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C18H21ClN4O2/c1-12(2)8-9-22-14(10-19)20-16-15(22)17(24)21-18(25)23(16)11-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,21,24,25)
InChIKeyDWMRPIUUAXUEDA-UHFFFAOYSA-N
MW360.85 g/mol
LogP2.72
Rot. Bonds6

About 3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione

3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione (PubChem CID 4962825) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is 3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione
PubChem CID4962825
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione
SMILESCC(C)CCn1c(CCl)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C18H21ClN4O2/c1-12(2)8-9-22-14(10-19)20-16-15(22)17(24)21-18(25)23(16)11-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,21,24,25)
InChIKeyDWMRPIUUAXUEDA-UHFFFAOYSA-N
XLogP2.72
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-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 3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione?
The IUPAC name of 3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione (CID 4962825) is 3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione.
What is the SMILES notation for 3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione?
The canonical SMILES for 3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione is CC(C)CCn1c(CCl)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione?
The InChIKey is DWMRPIUUAXUEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-12(2)8-9-22-14(10-19)20-16-15(22)17(24)21-18(25)23(16)11-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,21,24,25).
What are the key properties of 3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione?
3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione has a molecular weight of 360.85 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione is sourced from PubChem (CID 4962825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).