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

C18H24N4O — CID 155536215

IUPAC2-benzyl-9-hexyl-4,5-dihydro-1H-purin-6-one
SMILESCCCCCCN1C=NC2C(=O)NC(Cc3ccccc3)=NC21
InChIInChI=1S/C18H24N4O/c1-2-3-4-8-11-22-13-19-16-17(22)20-15(21-18(16)23)12-14-9-6-5-7-10-14/h5-7,9-10,13,16-17H,2-4,8,11-12H2,1H3,(H,20,21,23)
InChIKeyCDNNPPWXTFIBEW-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.38
Rot. Bonds7

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

2-benzyl-9-hexyl-4,5-dihydro-1H-purin-6-one (PubChem CID 155536215) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 2-benzyl-9-hexyl-4,5-dihydro-1H-purin-6-one.

Molecular Properties

Compound Name2-benzyl-9-hexyl-4,5-dihydro-1H-purin-6-one
PubChem CID155536215
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name2-benzyl-9-hexyl-4,5-dihydro-1H-purin-6-one
SMILESCCCCCCN1C=NC2C(=O)NC(Cc3ccccc3)=NC21
InChIInChI=1S/C18H24N4O/c1-2-3-4-8-11-22-13-19-16-17(22)20-15(21-18(16)23)12-14-9-6-5-7-10-14/h5-7,9-10,13,16-17H,2-4,8,11-12H2,1H3,(H,20,21,23)
InChIKeyCDNNPPWXTFIBEW-UHFFFAOYSA-N
XLogP2.38
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-benzyl-9-hexyl-4,5-dihydro-1H-purin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-9-hexyl-4,5-dihydro-1H-purin-6-one?
The IUPAC name of 2-benzyl-9-hexyl-4,5-dihydro-1H-purin-6-one (CID 155536215) is 2-benzyl-9-hexyl-4,5-dihydro-1H-purin-6-one.
What is the SMILES notation for 2-benzyl-9-hexyl-4,5-dihydro-1H-purin-6-one?
The canonical SMILES for 2-benzyl-9-hexyl-4,5-dihydro-1H-purin-6-one is CCCCCCN1C=NC2C(=O)NC(Cc3ccccc3)=NC21.
What is the InChIKey of 2-benzyl-9-hexyl-4,5-dihydro-1H-purin-6-one?
The InChIKey is CDNNPPWXTFIBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-2-3-4-8-11-22-13-19-16-17(22)20-15(21-18(16)23)12-14-9-6-5-7-10-14/h5-7,9-10,13,16-17H,2-4,8,11-12H2,1H3,(H,20,21,23).
What are the key properties of 2-benzyl-9-hexyl-4,5-dihydro-1H-purin-6-one?
2-benzyl-9-hexyl-4,5-dihydro-1H-purin-6-one has a molecular weight of 312.42 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-9-hexyl-4,5-dihydro-1H-purin-6-one is sourced from PubChem (CID 155536215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).