2-(2-ethoxyphenyl)-9-propyl-1H-purin-6-one

C16H18N4O2 — CID 135757341

IUPAC2-(2-ethoxyphenyl)-9-propyl-1H-purin-6-one
SMILESCCCn1cnc2c(=O)[nH]c(-c3ccccc3OCC)nc21
InChIInChI=1S/C16H18N4O2/c1-3-9-20-10-17-13-15(20)18-14(19-16(13)21)11-7-5-6-8-12(11)22-4-2/h5-8,10H,3-4,9H2,1-2H3,(H,18,19,21)
InChIKeyHBPSFVFPHQLJNX-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.60
Rot. Bonds5

About 2-(2-ethoxyphenyl)-9-propyl-1H-purin-6-one

2-(2-ethoxyphenyl)-9-propyl-1H-purin-6-one (PubChem CID 135757341) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 2-(2-ethoxyphenyl)-9-propyl-1H-purin-6-one.

Molecular Properties

Compound Name2-(2-ethoxyphenyl)-9-propyl-1H-purin-6-one
PubChem CID135757341
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name2-(2-ethoxyphenyl)-9-propyl-1H-purin-6-one
SMILESCCCn1cnc2c(=O)[nH]c(-c3ccccc3OCC)nc21
InChIInChI=1S/C16H18N4O2/c1-3-9-20-10-17-13-15(20)18-14(19-16(13)21)11-7-5-6-8-12(11)22-4-2/h5-8,10H,3-4,9H2,1-2H3,(H,18,19,21)
InChIKeyHBPSFVFPHQLJNX-UHFFFAOYSA-N
XLogP2.60
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyphenyl)-9-propyl-1H-purin-6-one?
The IUPAC name of 2-(2-ethoxyphenyl)-9-propyl-1H-purin-6-one (CID 135757341) is 2-(2-ethoxyphenyl)-9-propyl-1H-purin-6-one.
What is the SMILES notation for 2-(2-ethoxyphenyl)-9-propyl-1H-purin-6-one?
The canonical SMILES for 2-(2-ethoxyphenyl)-9-propyl-1H-purin-6-one is CCCn1cnc2c(=O)[nH]c(-c3ccccc3OCC)nc21.
What is the InChIKey of 2-(2-ethoxyphenyl)-9-propyl-1H-purin-6-one?
The InChIKey is HBPSFVFPHQLJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-3-9-20-10-17-13-15(20)18-14(19-16(13)21)11-7-5-6-8-12(11)22-4-2/h5-8,10H,3-4,9H2,1-2H3,(H,18,19,21).
What are the key properties of 2-(2-ethoxyphenyl)-9-propyl-1H-purin-6-one?
2-(2-ethoxyphenyl)-9-propyl-1H-purin-6-one has a molecular weight of 298.35 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyphenyl)-9-propyl-1H-purin-6-one is sourced from PubChem (CID 135757341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).