3-[(2-methylphenyl)methyl]-7H-purin-6-imine

C13H13N5 — CID 135435061

IUPAC3-[(2-methylphenyl)methyl]-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2ccccc2C)c2nc[nH]c12
InChIInChI=1S/C13H13N5/c1-9-4-2-3-5-10(9)6-18-8-17-12(14)11-13(18)16-7-15-11/h2-5,7-8,14H,6H2,1H3,(H,15,16)/b14-12-
InChIKeyNGFZHKUEQKRPMV-OWBHPGMISA-N
MW239.28 g/mol
LogP1.60
Rot. Bonds2

About 3-[(2-methylphenyl)methyl]-7H-purin-6-imine

3-[(2-methylphenyl)methyl]-7H-purin-6-imine (PubChem CID 135435061) has the molecular formula C13H13N5 and a molecular weight of 239.28 g/mol. Its IUPAC name is 3-[(2-methylphenyl)methyl]-7H-purin-6-imine.

Molecular Properties

Compound Name3-[(2-methylphenyl)methyl]-7H-purin-6-imine
PubChem CID135435061
Molecular FormulaC13H13N5
Molecular Weight239.28 g/mol
Exact Mass239.12
IUPAC Name3-[(2-methylphenyl)methyl]-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2ccccc2C)c2nc[nH]c12
InChIInChI=1S/C13H13N5/c1-9-4-2-3-5-10(9)6-18-8-17-12(14)11-13(18)16-7-15-11/h2-5,7-8,14H,6H2,1H3,(H,15,16)/b14-12-
InChIKeyNGFZHKUEQKRPMV-OWBHPGMISA-N
XLogP1.60
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)methyl]-7H-purin-6-imine?
The IUPAC name of 3-[(2-methylphenyl)methyl]-7H-purin-6-imine (CID 135435061) is 3-[(2-methylphenyl)methyl]-7H-purin-6-imine.
What is the SMILES notation for 3-[(2-methylphenyl)methyl]-7H-purin-6-imine?
The canonical SMILES for 3-[(2-methylphenyl)methyl]-7H-purin-6-imine is [H]/N=c1\ncn(Cc2ccccc2C)c2nc[nH]c12.
What is the InChIKey of 3-[(2-methylphenyl)methyl]-7H-purin-6-imine?
The InChIKey is NGFZHKUEQKRPMV-OWBHPGMISA-N. The full InChI is InChI=1S/C13H13N5/c1-9-4-2-3-5-10(9)6-18-8-17-12(14)11-13(18)16-7-15-11/h2-5,7-8,14H,6H2,1H3,(H,15,16)/b14-12-.
What are the key properties of 3-[(2-methylphenyl)methyl]-7H-purin-6-imine?
3-[(2-methylphenyl)methyl]-7H-purin-6-imine has a molecular weight of 239.28 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)methyl]-7H-purin-6-imine is sourced from PubChem (CID 135435061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).