7-benzyl-2-(2,2-dimethylpropyl)-1H-purin-6-one

C17H20N4O — CID 135708928

IUPAC7-benzyl-2-(2,2-dimethylpropyl)-1H-purin-6-one
SMILESCC(C)(C)Cc1nc2ncn(Cc3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C17H20N4O/c1-17(2,3)9-13-19-15-14(16(22)20-13)21(11-18-15)10-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,19,20,22)
InChIKeySROLGKCONQEFQT-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.76
Rot. Bonds3

About 7-benzyl-2-(2,2-dimethylpropyl)-1H-purin-6-one

7-benzyl-2-(2,2-dimethylpropyl)-1H-purin-6-one (PubChem CID 135708928) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 7-benzyl-2-(2,2-dimethylpropyl)-1H-purin-6-one.

Molecular Properties

Compound Name7-benzyl-2-(2,2-dimethylpropyl)-1H-purin-6-one
PubChem CID135708928
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name7-benzyl-2-(2,2-dimethylpropyl)-1H-purin-6-one
SMILESCC(C)(C)Cc1nc2ncn(Cc3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C17H20N4O/c1-17(2,3)9-13-19-15-14(16(22)20-13)21(11-18-15)10-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,19,20,22)
InChIKeySROLGKCONQEFQT-UHFFFAOYSA-N
XLogP2.76
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-[(4-tert-butylphenyl)methyl]-2-propyl-1H-purin-6-one
CID 135709056
N-(7-benzyl-6-oxo-1H-purin-2-yl)acetamide
CID 135471186
7-benzyl-2-(2-phenylhydrazinyl)-1H-purin-6-one
CID 137235268
1-(7-benzyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylic acid
CID 156762446
2-(2-aminoethyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one
CID 135708988
2-(2-aminoethyl)-7-[(4-fluorophenyl)methyl]-1H-purin-6-one
CID 135709068
2-ethyl-7-[(2-fluorophenyl)methyl]-1H-purin-6-one
CID 135708894
7-[(2-fluorophenyl)methyl]-2-(methylaminomethyl)-1H-purin-6-one
CID 135708892
2-amino-7-[(4-fluorophenyl)methyl]-1H-purin-6-one
CID 135405774
4-[[2-(4-methylpyrazol-1-yl)-6-oxo-1H-purin-7-yl]methyl]benzoic acid
CID 161058704
7-benzyl-2-chloro-1-ethylpurin-6-one
CID 23403639
2-(3-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1H-purin-6-one
CID 135709102

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-2-(2,2-dimethylpropyl)-1H-purin-6-one?
The IUPAC name of 7-benzyl-2-(2,2-dimethylpropyl)-1H-purin-6-one (CID 135708928) is 7-benzyl-2-(2,2-dimethylpropyl)-1H-purin-6-one.
What is the SMILES notation for 7-benzyl-2-(2,2-dimethylpropyl)-1H-purin-6-one?
The canonical SMILES for 7-benzyl-2-(2,2-dimethylpropyl)-1H-purin-6-one is CC(C)(C)Cc1nc2ncn(Cc3ccccc3)c2c(=O)[nH]1.
What is the InChIKey of 7-benzyl-2-(2,2-dimethylpropyl)-1H-purin-6-one?
The InChIKey is SROLGKCONQEFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c1-17(2,3)9-13-19-15-14(16(22)20-13)21(11-18-15)10-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,19,20,22).
What are the key properties of 7-benzyl-2-(2,2-dimethylpropyl)-1H-purin-6-one?
7-benzyl-2-(2,2-dimethylpropyl)-1H-purin-6-one has a molecular weight of 296.37 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-2-(2,2-dimethylpropyl)-1H-purin-6-one is sourced from PubChem (CID 135708928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).