6-chloro-7-(3-methoxyphenyl)-8-methylpurine

C13H11ClN4O — CID 132588134

IUPAC6-chloro-7-(3-methoxyphenyl)-8-methylpurine
SMILESCOc1cccc(-n2c(C)nc3ncnc(Cl)c32)c1
InChIInChI=1S/C13H11ClN4O/c1-8-17-13-11(12(14)15-7-16-13)18(8)9-4-3-5-10(6-9)19-2/h3-7H,1-2H3
InChIKeyXUBVGHDDAZKVJU-UHFFFAOYSA-N
MW274.71 g/mol
LogP2.79
Rot. Bonds2

About 6-chloro-7-(3-methoxyphenyl)-8-methylpurine

6-chloro-7-(3-methoxyphenyl)-8-methylpurine (PubChem CID 132588134) has the molecular formula C13H11ClN4O and a molecular weight of 274.71 g/mol. Its IUPAC name is 6-chloro-7-(3-methoxyphenyl)-8-methylpurine.

Molecular Properties

Compound Name6-chloro-7-(3-methoxyphenyl)-8-methylpurine
PubChem CID132588134
Molecular FormulaC13H11ClN4O
Molecular Weight274.71 g/mol
Exact Mass274.06
IUPAC Name6-chloro-7-(3-methoxyphenyl)-8-methylpurine
SMILESCOc1cccc(-n2c(C)nc3ncnc(Cl)c32)c1
InChIInChI=1S/C13H11ClN4O/c1-8-17-13-11(12(14)15-7-16-13)18(8)9-4-3-5-10(6-9)19-2/h3-7H,1-2H3
InChIKeyXUBVGHDDAZKVJU-UHFFFAOYSA-N
XLogP2.79
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(3-methoxyphenyl)-8-methylpurine?
The IUPAC name of 6-chloro-7-(3-methoxyphenyl)-8-methylpurine (CID 132588134) is 6-chloro-7-(3-methoxyphenyl)-8-methylpurine.
What is the SMILES notation for 6-chloro-7-(3-methoxyphenyl)-8-methylpurine?
The canonical SMILES for 6-chloro-7-(3-methoxyphenyl)-8-methylpurine is COc1cccc(-n2c(C)nc3ncnc(Cl)c32)c1.
What is the InChIKey of 6-chloro-7-(3-methoxyphenyl)-8-methylpurine?
The InChIKey is XUBVGHDDAZKVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O/c1-8-17-13-11(12(14)15-7-16-13)18(8)9-4-3-5-10(6-9)19-2/h3-7H,1-2H3.
What are the key properties of 6-chloro-7-(3-methoxyphenyl)-8-methylpurine?
6-chloro-7-(3-methoxyphenyl)-8-methylpurine has a molecular weight of 274.71 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(3-methoxyphenyl)-8-methylpurine is sourced from PubChem (CID 132588134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).