2-chloro-6-(2,3,5-trimethylphenoxy)-7H-purine

C14H13ClN4O — CID 104786959

IUPAC2-chloro-6-(2,3,5-trimethylphenoxy)-7H-purine
SMILESCc1cc(C)c(C)c(Oc2nc(Cl)nc3nc[nH]c23)c1
InChIInChI=1S/C14H13ClN4O/c1-7-4-8(2)9(3)10(5-7)20-13-11-12(17-6-16-11)18-14(15)19-13/h4-6H,1-3H3,(H,16,17,18,19)
InChIKeyQTMBOGMXRDNXHO-UHFFFAOYSA-N
MW288.74 g/mol
LogP3.72
Rot. Bonds2

About 2-chloro-6-(2,3,5-trimethylphenoxy)-7H-purine

2-chloro-6-(2,3,5-trimethylphenoxy)-7H-purine (PubChem CID 104786959) has the molecular formula C14H13ClN4O and a molecular weight of 288.74 g/mol. Its IUPAC name is 2-chloro-6-(2,3,5-trimethylphenoxy)-7H-purine.

Molecular Properties

Compound Name2-chloro-6-(2,3,5-trimethylphenoxy)-7H-purine
PubChem CID104786959
Molecular FormulaC14H13ClN4O
Molecular Weight288.74 g/mol
Exact Mass288.08
IUPAC Name2-chloro-6-(2,3,5-trimethylphenoxy)-7H-purine
SMILESCc1cc(C)c(C)c(Oc2nc(Cl)nc3nc[nH]c23)c1
InChIInChI=1S/C14H13ClN4O/c1-7-4-8(2)9(3)10(5-7)20-13-11-12(17-6-16-11)18-14(15)19-13/h4-6H,1-3H3,(H,16,17,18,19)
InChIKeyQTMBOGMXRDNXHO-UHFFFAOYSA-N
XLogP3.72
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-6-(5-chloro-2-methylphenoxy)-7H-purine
CID 104787024
2-chloro-6-(3,4-dimethylphenoxy)-7H-purine
CID 113453013
2-chloro-6-(2-methyl-5-propan-2-ylphenoxy)-7H-purine
CID 104786973
2-chloro-6-(2-ethoxyphenoxy)-7H-purine
CID 104786931
2-chloro-6-(3-chlorophenoxy)-7H-purine
CID 104786941
2-chloro-6-(3-chloro-2-fluorophenoxy)-7H-purine
CID 116688984
2-chloro-6-(5-chloro-2-nitrophenoxy)-7H-purine
CID 104787001
2,4-dichloro-5-propan-2-yl-6-(2,3,5-trimethylphenoxy)pyrimidine
CID 59184665
2-chloro-6-(4-methylpentan-2-yloxy)-7H-purine
CID 104786882
5-[(2-chloro-7H-purin-6-yl)oxy]quinoline
CID 103044721
6-(3-bromo-5-fluorophenoxy)-2-chloro-7H-purine
CID 104697450
2-[(2-chloro-7H-purin-6-yl)oxy]-N,N-dimethylethanamine
CID 104786985

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2,3,5-trimethylphenoxy)-7H-purine?
The IUPAC name of 2-chloro-6-(2,3,5-trimethylphenoxy)-7H-purine (CID 104786959) is 2-chloro-6-(2,3,5-trimethylphenoxy)-7H-purine.
What is the SMILES notation for 2-chloro-6-(2,3,5-trimethylphenoxy)-7H-purine?
The canonical SMILES for 2-chloro-6-(2,3,5-trimethylphenoxy)-7H-purine is Cc1cc(C)c(C)c(Oc2nc(Cl)nc3nc[nH]c23)c1.
What is the InChIKey of 2-chloro-6-(2,3,5-trimethylphenoxy)-7H-purine?
The InChIKey is QTMBOGMXRDNXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O/c1-7-4-8(2)9(3)10(5-7)20-13-11-12(17-6-16-11)18-14(15)19-13/h4-6H,1-3H3,(H,16,17,18,19).
What are the key properties of 2-chloro-6-(2,3,5-trimethylphenoxy)-7H-purine?
2-chloro-6-(2,3,5-trimethylphenoxy)-7H-purine has a molecular weight of 288.74 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2,3,5-trimethylphenoxy)-7H-purine is sourced from PubChem (CID 104786959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).