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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Related Compounds

(4R,5R)-8-benzyl-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione
CID 86308020
3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 74688171
3-methyl-7-(2-phenylethyl)-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303605
3-methyl-7-(3-phenylpropyl)-8-[4-(3-phenylpropyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73328470
(4S,5S)-1-[[3-[[(4S,5S)-4,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl]methyl]phenyl]methyl]-4,5-diphenyl-4,5-dihydroimidazole
CID 155748391
(3aR,7R,7aS)-7-methyl-2-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one
CID 133140047
8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 74582087
1-(2-phenylethyl)piperidine-3,4-dicarboxylic acid
CID 115918716
(2R,6S)-1-(2-phenylethyl)piperidine-2,6-dicarboxylic acid
CID 174568694
8-(dimethylamino)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78203714
2-[(2-methoxyphenyl)methyl]-4-methyl-1,4-dihydroimidazol-5-one
CID 106952206
(2S)-2-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 11106441

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).