3-hexyl-7H-purin-6-imine

C11H17N5 — CID 135435071

IUPAC3-hexyl-7H-purin-6-imine
SMILES[H]/N=c1\ncn(CCCCCC)c2nc[nH]c12
InChIInChI=1S/C11H17N5/c1-2-3-4-5-6-16-8-15-10(12)9-11(16)14-7-13-9/h7-8,12H,2-6H2,1H3,(H,13,14)/b12-10-
InChIKeyMWSXUECTOCQJQB-BENRWUELSA-N
MW219.29 g/mol
LogP1.82
Rot. Bonds5

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

3-hexyl-7H-purin-6-imine (PubChem CID 135435071) has the molecular formula C11H17N5 and a molecular weight of 219.29 g/mol. Its IUPAC name is 3-hexyl-7H-purin-6-imine.

Molecular Properties

Compound Name3-hexyl-7H-purin-6-imine
PubChem CID135435071
Molecular FormulaC11H17N5
Molecular Weight219.29 g/mol
Exact Mass219.15
IUPAC Name3-hexyl-7H-purin-6-imine
SMILES[H]/N=c1\ncn(CCCCCC)c2nc[nH]c12
InChIInChI=1S/C11H17N5/c1-2-3-4-5-6-16-8-15-10(12)9-11(16)14-7-13-9/h7-8,12H,2-6H2,1H3,(H,13,14)/b12-10-
InChIKeyMWSXUECTOCQJQB-BENRWUELSA-N
XLogP1.82
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hexyl-7H-purin-6-imine?
The IUPAC name of 3-hexyl-7H-purin-6-imine (CID 135435071) is 3-hexyl-7H-purin-6-imine.
What is the SMILES notation for 3-hexyl-7H-purin-6-imine?
The canonical SMILES for 3-hexyl-7H-purin-6-imine is [H]/N=c1\ncn(CCCCCC)c2nc[nH]c12.
What is the InChIKey of 3-hexyl-7H-purin-6-imine?
The InChIKey is MWSXUECTOCQJQB-BENRWUELSA-N. The full InChI is InChI=1S/C11H17N5/c1-2-3-4-5-6-16-8-15-10(12)9-11(16)14-7-13-9/h7-8,12H,2-6H2,1H3,(H,13,14)/b12-10-.
What are the key properties of 3-hexyl-7H-purin-6-imine?
3-hexyl-7H-purin-6-imine has a molecular weight of 219.29 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-7H-purin-6-imine is sourced from PubChem (CID 135435071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).