9-[(2,6-dichlorophenyl)methyl]-6-(3,5-dimethylphenoxy)purine

C20H16Cl2N4O — CID 1256854

IUPAC9-[(2,6-dichlorophenyl)methyl]-6-(3,5-dimethylphenoxy)purine
SMILESCc1cc(C)cc(Oc2ncnc3c2ncn3Cc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C20H16Cl2N4O/c1-12-6-13(2)8-14(7-12)27-20-18-19(23-10-24-20)26(11-25-18)9-15-16(21)4-3-5-17(15)22/h3-8,10-11H,9H2,1-2H3
InChIKeyUHMUETSGGIRGON-UHFFFAOYSA-N
MW399.28 g/mol
LogP5.59
Rot. Bonds4

About 9-[(2,6-dichlorophenyl)methyl]-6-(3,5-dimethylphenoxy)purine

9-[(2,6-dichlorophenyl)methyl]-6-(3,5-dimethylphenoxy)purine (PubChem CID 1256854) has the molecular formula C20H16Cl2N4O and a molecular weight of 399.28 g/mol. Its IUPAC name is 9-[(2,6-dichlorophenyl)methyl]-6-(3,5-dimethylphenoxy)purine.

Molecular Properties

Compound Name9-[(2,6-dichlorophenyl)methyl]-6-(3,5-dimethylphenoxy)purine
PubChem CID1256854
Molecular FormulaC20H16Cl2N4O
Molecular Weight399.28 g/mol
Exact Mass398.07
IUPAC Name9-[(2,6-dichlorophenyl)methyl]-6-(3,5-dimethylphenoxy)purine
SMILESCc1cc(C)cc(Oc2ncnc3c2ncn3Cc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C20H16Cl2N4O/c1-12-6-13(2)8-14(7-12)27-20-18-19(23-10-24-20)26(11-25-18)9-15-16(21)4-3-5-17(15)22/h3-8,10-11H,9H2,1-2H3
InChIKeyUHMUETSGGIRGON-UHFFFAOYSA-N
XLogP5.59
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.28
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[(2,6-dichlorophenyl)methyl]-6-(3,5-dimethylphenoxy)purine?
The IUPAC name of 9-[(2,6-dichlorophenyl)methyl]-6-(3,5-dimethylphenoxy)purine (CID 1256854) is 9-[(2,6-dichlorophenyl)methyl]-6-(3,5-dimethylphenoxy)purine.
What is the SMILES notation for 9-[(2,6-dichlorophenyl)methyl]-6-(3,5-dimethylphenoxy)purine?
The canonical SMILES for 9-[(2,6-dichlorophenyl)methyl]-6-(3,5-dimethylphenoxy)purine is Cc1cc(C)cc(Oc2ncnc3c2ncn3Cc2c(Cl)cccc2Cl)c1.
What is the InChIKey of 9-[(2,6-dichlorophenyl)methyl]-6-(3,5-dimethylphenoxy)purine?
The InChIKey is UHMUETSGGIRGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O/c1-12-6-13(2)8-14(7-12)27-20-18-19(23-10-24-20)26(11-25-18)9-15-16(21)4-3-5-17(15)22/h3-8,10-11H,9H2,1-2H3.
What are the key properties of 9-[(2,6-dichlorophenyl)methyl]-6-(3,5-dimethylphenoxy)purine?
9-[(2,6-dichlorophenyl)methyl]-6-(3,5-dimethylphenoxy)purine has a molecular weight of 399.28 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2,6-dichlorophenyl)methyl]-6-(3,5-dimethylphenoxy)purine is sourced from PubChem (CID 1256854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).