6-chloro-7-(4-ethoxyphenyl)-2-methyl-9H-purin-8-one

C14H13ClN4O2 — CID 132588196

IUPAC6-chloro-7-(4-ethoxyphenyl)-2-methyl-9H-purin-8-one
SMILESCCOc1ccc(-n2c(=O)[nH]c3nc(C)nc(Cl)c32)cc1
InChIInChI=1S/C14H13ClN4O2/c1-3-21-10-6-4-9(5-7-10)19-11-12(15)16-8(2)17-13(11)18-14(19)20/h4-7H,3H2,1-2H3,(H,16,17,18,20)
InChIKeyRUYNBUSGWJVIRD-UHFFFAOYSA-N
MW304.74 g/mol
LogP2.47
Rot. Bonds3

About 6-chloro-7-(4-ethoxyphenyl)-2-methyl-9H-purin-8-one

6-chloro-7-(4-ethoxyphenyl)-2-methyl-9H-purin-8-one (PubChem CID 132588196) has the molecular formula C14H13ClN4O2 and a molecular weight of 304.74 g/mol. Its IUPAC name is 6-chloro-7-(4-ethoxyphenyl)-2-methyl-9H-purin-8-one.

Molecular Properties

Compound Name6-chloro-7-(4-ethoxyphenyl)-2-methyl-9H-purin-8-one
PubChem CID132588196
Molecular FormulaC14H13ClN4O2
Molecular Weight304.74 g/mol
Exact Mass304.07
IUPAC Name6-chloro-7-(4-ethoxyphenyl)-2-methyl-9H-purin-8-one
SMILESCCOc1ccc(-n2c(=O)[nH]c3nc(C)nc(Cl)c32)cc1
InChIInChI=1S/C14H13ClN4O2/c1-3-21-10-6-4-9(5-7-10)19-11-12(15)16-8(2)17-13(11)18-14(19)20/h4-7H,3H2,1-2H3,(H,16,17,18,20)
InChIKeyRUYNBUSGWJVIRD-UHFFFAOYSA-N
XLogP2.47
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.74
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(4-ethoxyphenyl)-2-methyl-9H-purin-8-one?
The IUPAC name of 6-chloro-7-(4-ethoxyphenyl)-2-methyl-9H-purin-8-one (CID 132588196) is 6-chloro-7-(4-ethoxyphenyl)-2-methyl-9H-purin-8-one.
What is the SMILES notation for 6-chloro-7-(4-ethoxyphenyl)-2-methyl-9H-purin-8-one?
The canonical SMILES for 6-chloro-7-(4-ethoxyphenyl)-2-methyl-9H-purin-8-one is CCOc1ccc(-n2c(=O)[nH]c3nc(C)nc(Cl)c32)cc1.
What is the InChIKey of 6-chloro-7-(4-ethoxyphenyl)-2-methyl-9H-purin-8-one?
The InChIKey is RUYNBUSGWJVIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O2/c1-3-21-10-6-4-9(5-7-10)19-11-12(15)16-8(2)17-13(11)18-14(19)20/h4-7H,3H2,1-2H3,(H,16,17,18,20).
What are the key properties of 6-chloro-7-(4-ethoxyphenyl)-2-methyl-9H-purin-8-one?
6-chloro-7-(4-ethoxyphenyl)-2-methyl-9H-purin-8-one has a molecular weight of 304.74 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(4-ethoxyphenyl)-2-methyl-9H-purin-8-one is sourced from PubChem (CID 132588196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).