6-(cyclohexen-1-ylmethoxy)-7H-purin-2-amine

C12H15N5O — CID 5329511

IUPAC6-(cyclohexen-1-ylmethoxy)-7H-purin-2-amine
SMILESNc1nc(OCC2=CCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C12H15N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h4,7H,1-3,5-6H2,(H3,13,14,15,16,17)
InChIKeyPYEAHVHUBKALOZ-UHFFFAOYSA-N
MW245.29 g/mol
LogP1.81
Rot. Bonds3

About 6-(cyclohexen-1-ylmethoxy)-7H-purin-2-amine

6-(cyclohexen-1-ylmethoxy)-7H-purin-2-amine (PubChem CID 5329511) has the molecular formula C12H15N5O and a molecular weight of 245.29 g/mol. Its IUPAC name is 6-(cyclohexen-1-ylmethoxy)-7H-purin-2-amine.

Molecular Properties

Compound Name6-(cyclohexen-1-ylmethoxy)-7H-purin-2-amine
PubChem CID5329511
Molecular FormulaC12H15N5O
Molecular Weight245.29 g/mol
Exact Mass245.13
IUPAC Name6-(cyclohexen-1-ylmethoxy)-7H-purin-2-amine
SMILESNc1nc(OCC2=CCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C12H15N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h4,7H,1-3,5-6H2,(H3,13,14,15,16,17)
InChIKeyPYEAHVHUBKALOZ-UHFFFAOYSA-N
XLogP1.81
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclohexen-1-ylmethoxy)-7H-purin-2-amine?
The IUPAC name of 6-(cyclohexen-1-ylmethoxy)-7H-purin-2-amine (CID 5329511) is 6-(cyclohexen-1-ylmethoxy)-7H-purin-2-amine.
What is the SMILES notation for 6-(cyclohexen-1-ylmethoxy)-7H-purin-2-amine?
The canonical SMILES for 6-(cyclohexen-1-ylmethoxy)-7H-purin-2-amine is Nc1nc(OCC2=CCCCC2)c2[nH]cnc2n1.
What is the InChIKey of 6-(cyclohexen-1-ylmethoxy)-7H-purin-2-amine?
The InChIKey is PYEAHVHUBKALOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h4,7H,1-3,5-6H2,(H3,13,14,15,16,17).
What are the key properties of 6-(cyclohexen-1-ylmethoxy)-7H-purin-2-amine?
6-(cyclohexen-1-ylmethoxy)-7H-purin-2-amine has a molecular weight of 245.29 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohexen-1-ylmethoxy)-7H-purin-2-amine is sourced from PubChem (CID 5329511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).