N'-methyl-9-[(4-methylphenyl)methyl]-2-oxo-1H-purine-6-carboximidamide

C15H16N6O — CID 58503371

IUPACN'-methyl-9-[(4-methylphenyl)methyl]-2-oxo-1H-purine-6-carboximidamide
SMILESC/N=C(\N)c1[nH]c(=O)nc2c1ncn2Cc1ccc(C)cc1
InChIInChI=1S/C15H16N6O/c1-9-3-5-10(6-4-9)7-21-8-18-12-11(13(16)17-2)19-15(22)20-14(12)21/h3-6,8H,7H2,1-2H3,(H2,16,17)(H,19,20,22)
InChIKeyPXQGBBMUHYDYJJ-UHFFFAOYSA-N
MW296.33 g/mol
LogP0.81
Rot. Bonds3

About N'-methyl-9-[(4-methylphenyl)methyl]-2-oxo-1H-purine-6-carboximidamide

N'-methyl-9-[(4-methylphenyl)methyl]-2-oxo-1H-purine-6-carboximidamide (PubChem CID 58503371) has the molecular formula C15H16N6O and a molecular weight of 296.33 g/mol. Its IUPAC name is N'-methyl-9-[(4-methylphenyl)methyl]-2-oxo-1H-purine-6-carboximidamide.

Molecular Properties

Compound NameN'-methyl-9-[(4-methylphenyl)methyl]-2-oxo-1H-purine-6-carboximidamide
PubChem CID58503371
Molecular FormulaC15H16N6O
Molecular Weight296.33 g/mol
Exact Mass296.14
IUPAC NameN'-methyl-9-[(4-methylphenyl)methyl]-2-oxo-1H-purine-6-carboximidamide
SMILESC/N=C(\N)c1[nH]c(=O)nc2c1ncn2Cc1ccc(C)cc1
InChIInChI=1S/C15H16N6O/c1-9-3-5-10(6-4-9)7-21-8-18-12-11(13(16)17-2)19-15(22)20-14(12)21/h3-6,8H,7H2,1-2H3,(H2,16,17)(H,19,20,22)
InChIKeyPXQGBBMUHYDYJJ-UHFFFAOYSA-N
XLogP0.81
TPSA101.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-methyl-9-[(4-methylphenyl)methyl]-2-oxo-1H-purine-6-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-methyl-9-[(4-methylphenyl)methyl]-2-oxo-1H-purine-6-carboximidamide?
The IUPAC name of N'-methyl-9-[(4-methylphenyl)methyl]-2-oxo-1H-purine-6-carboximidamide (CID 58503371) is N'-methyl-9-[(4-methylphenyl)methyl]-2-oxo-1H-purine-6-carboximidamide.
What is the SMILES notation for N'-methyl-9-[(4-methylphenyl)methyl]-2-oxo-1H-purine-6-carboximidamide?
The canonical SMILES for N'-methyl-9-[(4-methylphenyl)methyl]-2-oxo-1H-purine-6-carboximidamide is C/N=C(\N)c1[nH]c(=O)nc2c1ncn2Cc1ccc(C)cc1.
What is the InChIKey of N'-methyl-9-[(4-methylphenyl)methyl]-2-oxo-1H-purine-6-carboximidamide?
The InChIKey is PXQGBBMUHYDYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O/c1-9-3-5-10(6-4-9)7-21-8-18-12-11(13(16)17-2)19-15(22)20-14(12)21/h3-6,8H,7H2,1-2H3,(H2,16,17)(H,19,20,22).
What are the key properties of N'-methyl-9-[(4-methylphenyl)methyl]-2-oxo-1H-purine-6-carboximidamide?
N'-methyl-9-[(4-methylphenyl)methyl]-2-oxo-1H-purine-6-carboximidamide has a molecular weight of 296.33 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-9-[(4-methylphenyl)methyl]-2-oxo-1H-purine-6-carboximidamide is sourced from PubChem (CID 58503371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).