2-benzyl-9-(2-phenylethyl)-4,5-dihydro-1H-purin-6-one

C20H20N4O — CID 155532592

IUPAC2-benzyl-9-(2-phenylethyl)-4,5-dihydro-1H-purin-6-one
SMILESO=C1NC(Cc2ccccc2)=NC2C1N=CN2CCc1ccccc1
InChIInChI=1S/C20H20N4O/c25-20-18-19(22-17(23-20)13-16-9-5-2-6-10-16)24(14-21-18)12-11-15-7-3-1-4-8-15/h1-10,14,18-19H,11-13H2,(H,22,23,25)
InChIKeyRCJMDIUPBUMMMA-UHFFFAOYSA-N
MW332.41 g/mol
LogP2.04
Rot. Bonds5

About 2-benzyl-9-(2-phenylethyl)-4,5-dihydro-1H-purin-6-one

2-benzyl-9-(2-phenylethyl)-4,5-dihydro-1H-purin-6-one (PubChem CID 155532592) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is 2-benzyl-9-(2-phenylethyl)-4,5-dihydro-1H-purin-6-one.

Molecular Properties

Compound Name2-benzyl-9-(2-phenylethyl)-4,5-dihydro-1H-purin-6-one
PubChem CID155532592
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name2-benzyl-9-(2-phenylethyl)-4,5-dihydro-1H-purin-6-one
SMILESO=C1NC(Cc2ccccc2)=NC2C1N=CN2CCc1ccccc1
InChIInChI=1S/C20H20N4O/c25-20-18-19(22-17(23-20)13-16-9-5-2-6-10-16)24(14-21-18)12-11-15-7-3-1-4-8-15/h1-10,14,18-19H,11-13H2,(H,22,23,25)
InChIKeyRCJMDIUPBUMMMA-UHFFFAOYSA-N
XLogP2.04
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-9-(2-phenylethyl)-4,5-dihydro-1H-purin-6-one?
The IUPAC name of 2-benzyl-9-(2-phenylethyl)-4,5-dihydro-1H-purin-6-one (CID 155532592) is 2-benzyl-9-(2-phenylethyl)-4,5-dihydro-1H-purin-6-one.
What is the SMILES notation for 2-benzyl-9-(2-phenylethyl)-4,5-dihydro-1H-purin-6-one?
The canonical SMILES for 2-benzyl-9-(2-phenylethyl)-4,5-dihydro-1H-purin-6-one is O=C1NC(Cc2ccccc2)=NC2C1N=CN2CCc1ccccc1.
What is the InChIKey of 2-benzyl-9-(2-phenylethyl)-4,5-dihydro-1H-purin-6-one?
The InChIKey is RCJMDIUPBUMMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O/c25-20-18-19(22-17(23-20)13-16-9-5-2-6-10-16)24(14-21-18)12-11-15-7-3-1-4-8-15/h1-10,14,18-19H,11-13H2,(H,22,23,25).
What are the key properties of 2-benzyl-9-(2-phenylethyl)-4,5-dihydro-1H-purin-6-one?
2-benzyl-9-(2-phenylethyl)-4,5-dihydro-1H-purin-6-one has a molecular weight of 332.41 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-9-(2-phenylethyl)-4,5-dihydro-1H-purin-6-one is sourced from PubChem (CID 155532592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).