3-benzyl-7H-purin-6-imine

C12H11N5 — CID 135404233

IUPAC3-benzyl-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2ccccc2)c2nc[nH]c12
InChIInChI=1S/C12H11N5/c13-11-10-12(15-7-14-10)17(8-16-11)6-9-4-2-1-3-5-9/h1-5,7-8,13H,6H2,(H,14,15)/b13-11-
InChIKeyCZJZYCFVITYHDO-QBFSEMIESA-N
MW225.26 g/mol
LogP1.29
Rot. Bonds2

About 3-benzyl-7H-purin-6-imine

3-benzyl-7H-purin-6-imine (PubChem CID 135404233) has the molecular formula C12H11N5 and a molecular weight of 225.26 g/mol. Its IUPAC name is 3-benzyl-7H-purin-6-imine.

Molecular Properties

Compound Name3-benzyl-7H-purin-6-imine
PubChem CID135404233
Molecular FormulaC12H11N5
Molecular Weight225.26 g/mol
Exact Mass225.10
IUPAC Name3-benzyl-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2ccccc2)c2nc[nH]c12
InChIInChI=1S/C12H11N5/c13-11-10-12(15-7-14-10)17(8-16-11)6-9-4-2-1-3-5-9/h1-5,7-8,13H,6H2,(H,14,15)/b13-11-
InChIKeyCZJZYCFVITYHDO-QBFSEMIESA-N
XLogP1.29
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7H-purin-6-imine?
The IUPAC name of 3-benzyl-7H-purin-6-imine (CID 135404233) is 3-benzyl-7H-purin-6-imine.
What is the SMILES notation for 3-benzyl-7H-purin-6-imine?
The canonical SMILES for 3-benzyl-7H-purin-6-imine is [H]/N=c1\ncn(Cc2ccccc2)c2nc[nH]c12.
What is the InChIKey of 3-benzyl-7H-purin-6-imine?
The InChIKey is CZJZYCFVITYHDO-QBFSEMIESA-N. The full InChI is InChI=1S/C12H11N5/c13-11-10-12(15-7-14-10)17(8-16-11)6-9-4-2-1-3-5-9/h1-5,7-8,13H,6H2,(H,14,15)/b13-11-.
What are the key properties of 3-benzyl-7H-purin-6-imine?
3-benzyl-7H-purin-6-imine has a molecular weight of 225.26 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7H-purin-6-imine is sourced from PubChem (CID 135404233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).