2-(2-aminoethyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one

C15H17N5O — CID 135708988

IUPAC2-(2-aminoethyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one
SMILESCc1ccc(Cn2cnc3nc(CCN)[nH]c(=O)c32)cc1
InChIInChI=1S/C15H17N5O/c1-10-2-4-11(5-3-10)8-20-9-17-14-13(20)15(21)19-12(18-14)6-7-16/h2-5,9H,6-8,16H2,1H3,(H,18,19,21)
InChIKeyYEVFFMYESPSVRB-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.98
Rot. Bonds4

About 2-(2-aminoethyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one

2-(2-aminoethyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one (PubChem CID 135708988) has the molecular formula C15H17N5O and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-(2-aminoethyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-(2-aminoethyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one
PubChem CID135708988
Molecular FormulaC15H17N5O
Molecular Weight283.33 g/mol
Exact Mass283.14
IUPAC Name2-(2-aminoethyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one
SMILESCc1ccc(Cn2cnc3nc(CCN)[nH]c(=O)c32)cc1
InChIInChI=1S/C15H17N5O/c1-10-2-4-11(5-3-10)8-20-9-17-14-13(20)15(21)19-12(18-14)6-7-16/h2-5,9H,6-8,16H2,1H3,(H,18,19,21)
InChIKeyYEVFFMYESPSVRB-UHFFFAOYSA-N
XLogP0.98
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-aminoethyl)-7-[(4-fluorophenyl)methyl]-1H-purin-6-one
CID 135709068
7-[(4-tert-butylphenyl)methyl]-2-propyl-1H-purin-6-one
CID 135709056
7-benzyl-2-(2,2-dimethylpropyl)-1H-purin-6-one
CID 135708928
2-(3-hydroxyphenyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one
CID 135708848
2-amino-7-[(4-fluorophenyl)methyl]-1H-purin-6-one
CID 135405774
2-amino-7-[(4-methoxyphenyl)methyl]-1H-purin-6-one;dihydrochloride
CID 135845144
4-[[2-(4-methylpyrazol-1-yl)-6-oxo-1H-purin-7-yl]methyl]benzoic acid
CID 161058704
2-ethyl-7-[(2-fluorophenyl)methyl]-1H-purin-6-one
CID 135708894
[4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenoxy]boronic acid
CID 169006312
7-[(2-fluorophenyl)methyl]-2-(methylaminomethyl)-1H-purin-6-one
CID 135708892
N-(7-benzyl-6-oxo-1H-purin-2-yl)acetamide
CID 135471186
1-(7-benzyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylic acid
CID 156762446

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one?
The IUPAC name of 2-(2-aminoethyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one (CID 135708988) is 2-(2-aminoethyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one.
What is the SMILES notation for 2-(2-aminoethyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one?
The canonical SMILES for 2-(2-aminoethyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one is Cc1ccc(Cn2cnc3nc(CCN)[nH]c(=O)c32)cc1.
What is the InChIKey of 2-(2-aminoethyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one?
The InChIKey is YEVFFMYESPSVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O/c1-10-2-4-11(5-3-10)8-20-9-17-14-13(20)15(21)19-12(18-14)6-7-16/h2-5,9H,6-8,16H2,1H3,(H,18,19,21).
What are the key properties of 2-(2-aminoethyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one?
2-(2-aminoethyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one has a molecular weight of 283.33 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one is sourced from PubChem (CID 135708988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).