N'-(9-methylpurin-6-yl)benzenecarboximidamide

C13H12N6 — CID 139156976

IUPACN'-(9-methylpurin-6-yl)benzenecarboximidamide
SMILESCn1cnc2c(/N=C(\N)c3ccccc3)ncnc21
InChIInChI=1S/C13H12N6/c1-19-8-17-10-12(15-7-16-13(10)19)18-11(14)9-5-3-2-4-6-9/h2-8H,1H3,(H2,14,15,16,18)
InChIKeyURXAPAGXZRHVMX-UHFFFAOYSA-N
MW252.28 g/mol
LogP1.40
Rot. Bonds2

About N'-(9-methylpurin-6-yl)benzenecarboximidamide

N'-(9-methylpurin-6-yl)benzenecarboximidamide (PubChem CID 139156976) has the molecular formula C13H12N6 and a molecular weight of 252.28 g/mol. Its IUPAC name is N'-(9-methylpurin-6-yl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-(9-methylpurin-6-yl)benzenecarboximidamide
PubChem CID139156976
Molecular FormulaC13H12N6
Molecular Weight252.28 g/mol
Exact Mass252.11
IUPAC NameN'-(9-methylpurin-6-yl)benzenecarboximidamide
SMILESCn1cnc2c(/N=C(\N)c3ccccc3)ncnc21
InChIInChI=1S/C13H12N6/c1-19-8-17-10-12(15-7-16-13(10)19)18-11(14)9-5-3-2-4-6-9/h2-8H,1H3,(H2,14,15,16,18)
InChIKeyURXAPAGXZRHVMX-UHFFFAOYSA-N
XLogP1.40
TPSA81.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(9-methylpurin-6-yl)benzenecarboximidamide?
The IUPAC name of N'-(9-methylpurin-6-yl)benzenecarboximidamide (CID 139156976) is N'-(9-methylpurin-6-yl)benzenecarboximidamide.
What is the SMILES notation for N'-(9-methylpurin-6-yl)benzenecarboximidamide?
The canonical SMILES for N'-(9-methylpurin-6-yl)benzenecarboximidamide is Cn1cnc2c(/N=C(\N)c3ccccc3)ncnc21.
What is the InChIKey of N'-(9-methylpurin-6-yl)benzenecarboximidamide?
The InChIKey is URXAPAGXZRHVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6/c1-19-8-17-10-12(15-7-16-13(10)19)18-11(14)9-5-3-2-4-6-9/h2-8H,1H3,(H2,14,15,16,18).
What are the key properties of N'-(9-methylpurin-6-yl)benzenecarboximidamide?
N'-(9-methylpurin-6-yl)benzenecarboximidamide has a molecular weight of 252.28 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(9-methylpurin-6-yl)benzenecarboximidamide is sourced from PubChem (CID 139156976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).