2,6-dichloro-9-[methoxy(phenyl)methyl]purine

C13H10Cl2N4O — CID 22719774

IUPAC2,6-dichloro-9-[methoxy(phenyl)methyl]purine
SMILESCOC(c1ccccc1)n1cnc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C13H10Cl2N4O/c1-20-12(8-5-3-2-4-6-8)19-7-16-9-10(14)17-13(15)18-11(9)19/h2-7,12H,1H3
InChIKeyYFCLHWMEYBWSBV-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.33
Rot. Bonds3

About 2,6-dichloro-9-[methoxy(phenyl)methyl]purine

2,6-dichloro-9-[methoxy(phenyl)methyl]purine (PubChem CID 22719774) has the molecular formula C13H10Cl2N4O and a molecular weight of 309.16 g/mol. Its IUPAC name is 2,6-dichloro-9-[methoxy(phenyl)methyl]purine.

Molecular Properties

Compound Name2,6-dichloro-9-[methoxy(phenyl)methyl]purine
PubChem CID22719774
Molecular FormulaC13H10Cl2N4O
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name2,6-dichloro-9-[methoxy(phenyl)methyl]purine
SMILESCOC(c1ccccc1)n1cnc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C13H10Cl2N4O/c1-20-12(8-5-3-2-4-6-8)19-7-16-9-10(14)17-13(15)18-11(9)19/h2-7,12H,1H3
InChIKeyYFCLHWMEYBWSBV-UHFFFAOYSA-N
XLogP3.33
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-9-[methoxy(phenyl)methyl]purine?
The IUPAC name of 2,6-dichloro-9-[methoxy(phenyl)methyl]purine (CID 22719774) is 2,6-dichloro-9-[methoxy(phenyl)methyl]purine.
What is the SMILES notation for 2,6-dichloro-9-[methoxy(phenyl)methyl]purine?
The canonical SMILES for 2,6-dichloro-9-[methoxy(phenyl)methyl]purine is COC(c1ccccc1)n1cnc2c(Cl)nc(Cl)nc21.
What is the InChIKey of 2,6-dichloro-9-[methoxy(phenyl)methyl]purine?
The InChIKey is YFCLHWMEYBWSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N4O/c1-20-12(8-5-3-2-4-6-8)19-7-16-9-10(14)17-13(15)18-11(9)19/h2-7,12H,1H3.
What are the key properties of 2,6-dichloro-9-[methoxy(phenyl)methyl]purine?
2,6-dichloro-9-[methoxy(phenyl)methyl]purine has a molecular weight of 309.16 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-9-[methoxy(phenyl)methyl]purine is sourced from PubChem (CID 22719774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).