2-chloro-6-(5-chloro-2-methylphenoxy)-7H-purine

C12H8Cl2N4O — CID 104787024

IUPAC2-chloro-6-(5-chloro-2-methylphenoxy)-7H-purine
SMILESCc1ccc(Cl)cc1Oc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C12H8Cl2N4O/c1-6-2-3-7(13)4-8(6)19-11-9-10(16-5-15-9)17-12(14)18-11/h2-5H,1H3,(H,15,16,17,18)
InChIKeyGELZVZGGMQVJDS-UHFFFAOYSA-N
MW295.13 g/mol
LogP3.76
Rot. Bonds2

About 2-chloro-6-(5-chloro-2-methylphenoxy)-7H-purine

2-chloro-6-(5-chloro-2-methylphenoxy)-7H-purine (PubChem CID 104787024) has the molecular formula C12H8Cl2N4O and a molecular weight of 295.13 g/mol. Its IUPAC name is 2-chloro-6-(5-chloro-2-methylphenoxy)-7H-purine.

Molecular Properties

Compound Name2-chloro-6-(5-chloro-2-methylphenoxy)-7H-purine
PubChem CID104787024
Molecular FormulaC12H8Cl2N4O
Molecular Weight295.13 g/mol
Exact Mass294.01
IUPAC Name2-chloro-6-(5-chloro-2-methylphenoxy)-7H-purine
SMILESCc1ccc(Cl)cc1Oc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C12H8Cl2N4O/c1-6-2-3-7(13)4-8(6)19-11-9-10(16-5-15-9)17-12(14)18-11/h2-5H,1H3,(H,15,16,17,18)
InChIKeyGELZVZGGMQVJDS-UHFFFAOYSA-N
XLogP3.76
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.13
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(5-chloro-2-methylphenoxy)-7H-purine?
The IUPAC name of 2-chloro-6-(5-chloro-2-methylphenoxy)-7H-purine (CID 104787024) is 2-chloro-6-(5-chloro-2-methylphenoxy)-7H-purine.
What is the SMILES notation for 2-chloro-6-(5-chloro-2-methylphenoxy)-7H-purine?
The canonical SMILES for 2-chloro-6-(5-chloro-2-methylphenoxy)-7H-purine is Cc1ccc(Cl)cc1Oc1nc(Cl)nc2nc[nH]c12.
What is the InChIKey of 2-chloro-6-(5-chloro-2-methylphenoxy)-7H-purine?
The InChIKey is GELZVZGGMQVJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N4O/c1-6-2-3-7(13)4-8(6)19-11-9-10(16-5-15-9)17-12(14)18-11/h2-5H,1H3,(H,15,16,17,18).
What are the key properties of 2-chloro-6-(5-chloro-2-methylphenoxy)-7H-purine?
2-chloro-6-(5-chloro-2-methylphenoxy)-7H-purine has a molecular weight of 295.13 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(5-chloro-2-methylphenoxy)-7H-purine is sourced from PubChem (CID 104787024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).