2-(2-ethoxyphenyl)-8-methyl-3H-purino[9,8-a]pyridin-4-one

C18H16N4O2 — CID 135964375

IUPAC2-(2-ethoxyphenyl)-8-methyl-3H-purino[9,8-a]pyridin-4-one
SMILESCCOc1ccccc1-c1nc2c(nc3ccc(C)cn32)c(=O)[nH]1
InChIInChI=1S/C18H16N4O2/c1-3-24-13-7-5-4-6-12(13)16-20-17-15(18(23)21-16)19-14-9-8-11(2)10-22(14)17/h4-10H,3H2,1-2H3,(H,20,21,23)
InChIKeyNITPFGZFRBALRO-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.94
Rot. Bonds3

About 2-(2-ethoxyphenyl)-8-methyl-3H-purino[9,8-a]pyridin-4-one

2-(2-ethoxyphenyl)-8-methyl-3H-purino[9,8-a]pyridin-4-one (PubChem CID 135964375) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-(2-ethoxyphenyl)-8-methyl-3H-purino[9,8-a]pyridin-4-one.

Molecular Properties

Compound Name2-(2-ethoxyphenyl)-8-methyl-3H-purino[9,8-a]pyridin-4-one
PubChem CID135964375
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name2-(2-ethoxyphenyl)-8-methyl-3H-purino[9,8-a]pyridin-4-one
SMILESCCOc1ccccc1-c1nc2c(nc3ccc(C)cn32)c(=O)[nH]1
InChIInChI=1S/C18H16N4O2/c1-3-24-13-7-5-4-6-12(13)16-20-17-15(18(23)21-16)19-14-9-8-11(2)10-22(14)17/h4-10H,3H2,1-2H3,(H,20,21,23)
InChIKeyNITPFGZFRBALRO-UHFFFAOYSA-N
XLogP2.94
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyphenyl)-8-methyl-3H-purino[9,8-a]pyridin-4-one?
The IUPAC name of 2-(2-ethoxyphenyl)-8-methyl-3H-purino[9,8-a]pyridin-4-one (CID 135964375) is 2-(2-ethoxyphenyl)-8-methyl-3H-purino[9,8-a]pyridin-4-one.
What is the SMILES notation for 2-(2-ethoxyphenyl)-8-methyl-3H-purino[9,8-a]pyridin-4-one?
The canonical SMILES for 2-(2-ethoxyphenyl)-8-methyl-3H-purino[9,8-a]pyridin-4-one is CCOc1ccccc1-c1nc2c(nc3ccc(C)cn32)c(=O)[nH]1.
What is the InChIKey of 2-(2-ethoxyphenyl)-8-methyl-3H-purino[9,8-a]pyridin-4-one?
The InChIKey is NITPFGZFRBALRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-3-24-13-7-5-4-6-12(13)16-20-17-15(18(23)21-16)19-14-9-8-11(2)10-22(14)17/h4-10H,3H2,1-2H3,(H,20,21,23).
What are the key properties of 2-(2-ethoxyphenyl)-8-methyl-3H-purino[9,8-a]pyridin-4-one?
2-(2-ethoxyphenyl)-8-methyl-3H-purino[9,8-a]pyridin-4-one has a molecular weight of 320.35 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyphenyl)-8-methyl-3H-purino[9,8-a]pyridin-4-one is sourced from PubChem (CID 135964375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).