3-benzyl-6-imino-7-methyl-9H-purin-8-one

C13H13N5O — CID 135460769

IUPAC3-benzyl-6-imino-7-methyl-9H-purin-8-one
SMILES[H]/N=c1\ncn(Cc2ccccc2)c2[nH]c(=O)n(C)c12
InChIInChI=1S/C13H13N5O/c1-17-10-11(14)15-8-18(12(10)16-13(17)19)7-9-5-3-2-4-6-9/h2-6,8,14H,7H2,1H3,(H,16,19)/b14-11-
InChIKeyBQSQMOJNUQQIAE-KAMYIIQDSA-N
MW255.28 g/mol
LogP0.59
Rot. Bonds2

About 3-benzyl-6-imino-7-methyl-9H-purin-8-one

3-benzyl-6-imino-7-methyl-9H-purin-8-one (PubChem CID 135460769) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is 3-benzyl-6-imino-7-methyl-9H-purin-8-one.

Molecular Properties

Compound Name3-benzyl-6-imino-7-methyl-9H-purin-8-one
PubChem CID135460769
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC Name3-benzyl-6-imino-7-methyl-9H-purin-8-one
SMILES[H]/N=c1\ncn(Cc2ccccc2)c2[nH]c(=O)n(C)c12
InChIInChI=1S/C13H13N5O/c1-17-10-11(14)15-8-18(12(10)16-13(17)19)7-9-5-3-2-4-6-9/h2-6,8,14H,7H2,1H3,(H,16,19)/b14-11-
InChIKeyBQSQMOJNUQQIAE-KAMYIIQDSA-N
XLogP0.59
TPSA79.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-7-methoxypurin-6-imine
CID 10753502
9-benzyl-1-propyl-3H-purine-2,6-dione
CID 102076593
7-benzyl-1-bromo-3-methylpurine-2,6-dione
CID 141307153
9-benzyl-3-ethylpurine-2,6-dione
CID 174396588
9-benzyl-1,8-dimethyl-3H-purine-2,6-dione
CID 662013
1-benzyl-7-butyl-3H-purine-2,6-dione
CID 101429168
3-benzyl-8-[2-(4-chlorophenoxy)ethylsulfanyl]-7H-purin-6-imine
CID 135475135
N-(7-benzyl-6-oxo-1H-purin-2-yl)acetamide
CID 135471186
3-benzyl-5-hydroxy-6,8-dimethylpyrido[2,3-d]pyrimidine-4,7-dione
CID 59823050
7-benzyl-2-(2,2-dimethylpropyl)-1H-purin-6-one
CID 135708928
7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 3041753
methyl 2-(1-benzyl-4-methyl-9-oxoimidazo[1,2-a]purin-7-yl)-2-oxoacetate
CID 10570836

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-imino-7-methyl-9H-purin-8-one?
The IUPAC name of 3-benzyl-6-imino-7-methyl-9H-purin-8-one (CID 135460769) is 3-benzyl-6-imino-7-methyl-9H-purin-8-one.
What is the SMILES notation for 3-benzyl-6-imino-7-methyl-9H-purin-8-one?
The canonical SMILES for 3-benzyl-6-imino-7-methyl-9H-purin-8-one is [H]/N=c1\ncn(Cc2ccccc2)c2[nH]c(=O)n(C)c12.
What is the InChIKey of 3-benzyl-6-imino-7-methyl-9H-purin-8-one?
The InChIKey is BQSQMOJNUQQIAE-KAMYIIQDSA-N. The full InChI is InChI=1S/C13H13N5O/c1-17-10-11(14)15-8-18(12(10)16-13(17)19)7-9-5-3-2-4-6-9/h2-6,8,14H,7H2,1H3,(H,16,19)/b14-11-.
What are the key properties of 3-benzyl-6-imino-7-methyl-9H-purin-8-one?
3-benzyl-6-imino-7-methyl-9H-purin-8-one has a molecular weight of 255.28 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-imino-7-methyl-9H-purin-8-one is sourced from PubChem (CID 135460769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).