3-butyl-7H-purin-6-imine

C9H13N5 — CID 135435069

IUPAC3-butyl-7H-purin-6-imine
SMILES[H]/N=c1\ncn(CCCC)c2nc[nH]c12
InChIInChI=1S/C9H13N5/c1-2-3-4-14-6-13-8(10)7-9(14)12-5-11-7/h5-6,10H,2-4H2,1H3,(H,11,12)/b10-8-
InChIKeyXUUSCYDENQIJSX-NTMALXAHSA-N
MW191.24 g/mol
LogP1.04
Rot. Bonds3

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

3-butyl-7H-purin-6-imine (PubChem CID 135435069) has the molecular formula C9H13N5 and a molecular weight of 191.24 g/mol. Its IUPAC name is 3-butyl-7H-purin-6-imine.

Molecular Properties

Compound Name3-butyl-7H-purin-6-imine
PubChem CID135435069
Molecular FormulaC9H13N5
Molecular Weight191.24 g/mol
Exact Mass191.12
IUPAC Name3-butyl-7H-purin-6-imine
SMILES[H]/N=c1\ncn(CCCC)c2nc[nH]c12
InChIInChI=1S/C9H13N5/c1-2-3-4-14-6-13-8(10)7-9(14)12-5-11-7/h5-6,10H,2-4H2,1H3,(H,11,12)/b10-8-
InChIKeyXUUSCYDENQIJSX-NTMALXAHSA-N
XLogP1.04
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.24
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-7H-purin-6-imine?
The IUPAC name of 3-butyl-7H-purin-6-imine (CID 135435069) is 3-butyl-7H-purin-6-imine.
What is the SMILES notation for 3-butyl-7H-purin-6-imine?
The canonical SMILES for 3-butyl-7H-purin-6-imine is [H]/N=c1\ncn(CCCC)c2nc[nH]c12.
What is the InChIKey of 3-butyl-7H-purin-6-imine?
The InChIKey is XUUSCYDENQIJSX-NTMALXAHSA-N. The full InChI is InChI=1S/C9H13N5/c1-2-3-4-14-6-13-8(10)7-9(14)12-5-11-7/h5-6,10H,2-4H2,1H3,(H,11,12)/b10-8-.
What are the key properties of 3-butyl-7H-purin-6-imine?
3-butyl-7H-purin-6-imine has a molecular weight of 191.24 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7H-purin-6-imine is sourced from PubChem (CID 135435069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).