3-(cyclohexylmethyl)-7H-purin-6-imine

C12H17N5 — CID 135435073

IUPAC3-(cyclohexylmethyl)-7H-purin-6-imine
SMILES[H]/N=c1\ncn(CC2CCCCC2)c2nc[nH]c12
InChIInChI=1S/C12H17N5/c13-11-10-12(15-7-14-10)17(8-16-11)6-9-4-2-1-3-5-9/h7-9,13H,1-6H2,(H,14,15)/b13-11-
InChIKeyWBMWRESAHLEECX-QBFSEMIESA-N
MW231.30 g/mol
LogP1.82
Rot. Bonds2

About 3-(cyclohexylmethyl)-7H-purin-6-imine

3-(cyclohexylmethyl)-7H-purin-6-imine (PubChem CID 135435073) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-7H-purin-6-imine.

Molecular Properties

Compound Name3-(cyclohexylmethyl)-7H-purin-6-imine
PubChem CID135435073
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC Name3-(cyclohexylmethyl)-7H-purin-6-imine
SMILES[H]/N=c1\ncn(CC2CCCCC2)c2nc[nH]c12
InChIInChI=1S/C12H17N5/c13-11-10-12(15-7-14-10)17(8-16-11)6-9-4-2-1-3-5-9/h7-9,13H,1-6H2,(H,14,15)/b13-11-
InChIKeyWBMWRESAHLEECX-QBFSEMIESA-N
XLogP1.82
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethyl)-7H-purin-6-imine?
The IUPAC name of 3-(cyclohexylmethyl)-7H-purin-6-imine (CID 135435073) is 3-(cyclohexylmethyl)-7H-purin-6-imine.
What is the SMILES notation for 3-(cyclohexylmethyl)-7H-purin-6-imine?
The canonical SMILES for 3-(cyclohexylmethyl)-7H-purin-6-imine is [H]/N=c1\ncn(CC2CCCCC2)c2nc[nH]c12.
What is the InChIKey of 3-(cyclohexylmethyl)-7H-purin-6-imine?
The InChIKey is WBMWRESAHLEECX-QBFSEMIESA-N. The full InChI is InChI=1S/C12H17N5/c13-11-10-12(15-7-14-10)17(8-16-11)6-9-4-2-1-3-5-9/h7-9,13H,1-6H2,(H,14,15)/b13-11-.
What are the key properties of 3-(cyclohexylmethyl)-7H-purin-6-imine?
3-(cyclohexylmethyl)-7H-purin-6-imine has a molecular weight of 231.30 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)-7H-purin-6-imine is sourced from PubChem (CID 135435073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).