2-benzyl-9-octyl-4,5-dihydro-1H-purin-6-one

C20H28N4O — CID 155540253

IUPAC2-benzyl-9-octyl-4,5-dihydro-1H-purin-6-one
SMILESCCCCCCCCN1C=NC2C(=O)NC(Cc3ccccc3)=NC21
InChIInChI=1S/C20H28N4O/c1-2-3-4-5-6-10-13-24-15-21-18-19(24)22-17(23-20(18)25)14-16-11-8-7-9-12-16/h7-9,11-12,15,18-19H,2-6,10,13-14H2,1H3,(H,22,23,25)
InChIKeyARZUNTANKQVOPO-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.16
Rot. Bonds9

About 2-benzyl-9-octyl-4,5-dihydro-1H-purin-6-one

2-benzyl-9-octyl-4,5-dihydro-1H-purin-6-one (PubChem CID 155540253) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-benzyl-9-octyl-4,5-dihydro-1H-purin-6-one.

Molecular Properties

Compound Name2-benzyl-9-octyl-4,5-dihydro-1H-purin-6-one
PubChem CID155540253
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name2-benzyl-9-octyl-4,5-dihydro-1H-purin-6-one
SMILESCCCCCCCCN1C=NC2C(=O)NC(Cc3ccccc3)=NC21
InChIInChI=1S/C20H28N4O/c1-2-3-4-5-6-10-13-24-15-21-18-19(24)22-17(23-20(18)25)14-16-11-8-7-9-12-16/h7-9,11-12,15,18-19H,2-6,10,13-14H2,1H3,(H,22,23,25)
InChIKeyARZUNTANKQVOPO-UHFFFAOYSA-N
XLogP3.16
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-9-octyl-4,5-dihydro-1H-purin-6-one?
The IUPAC name of 2-benzyl-9-octyl-4,5-dihydro-1H-purin-6-one (CID 155540253) is 2-benzyl-9-octyl-4,5-dihydro-1H-purin-6-one.
What is the SMILES notation for 2-benzyl-9-octyl-4,5-dihydro-1H-purin-6-one?
The canonical SMILES for 2-benzyl-9-octyl-4,5-dihydro-1H-purin-6-one is CCCCCCCCN1C=NC2C(=O)NC(Cc3ccccc3)=NC21.
What is the InChIKey of 2-benzyl-9-octyl-4,5-dihydro-1H-purin-6-one?
The InChIKey is ARZUNTANKQVOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c1-2-3-4-5-6-10-13-24-15-21-18-19(24)22-17(23-20(18)25)14-16-11-8-7-9-12-16/h7-9,11-12,15,18-19H,2-6,10,13-14H2,1H3,(H,22,23,25).
What are the key properties of 2-benzyl-9-octyl-4,5-dihydro-1H-purin-6-one?
2-benzyl-9-octyl-4,5-dihydro-1H-purin-6-one has a molecular weight of 340.47 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-9-octyl-4,5-dihydro-1H-purin-6-one is sourced from PubChem (CID 155540253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).