3-(3-methylbut-2-enyl)-7H-purin-6-imine

C10H13N5 — CID 135438588

IUPAC3-(3-methylbut-2-enyl)-7H-purin-6-imine
SMILES[H]/N=c1\ncn(CC=C(C)C)c2nc[nH]c12
InChIInChI=1S/C10H13N5/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8/h3,5-6,11H,4H2,1-2H3,(H,12,13)/b11-9-
InChIKeyDEAOYWWBDXWSOD-LUAWRHEFSA-N
MW203.25 g/mol
LogP1.21
Rot. Bonds2

About 3-(3-methylbut-2-enyl)-7H-purin-6-imine

3-(3-methylbut-2-enyl)-7H-purin-6-imine (PubChem CID 135438588) has the molecular formula C10H13N5 and a molecular weight of 203.25 g/mol. Its IUPAC name is 3-(3-methylbut-2-enyl)-7H-purin-6-imine.

Molecular Properties

Compound Name3-(3-methylbut-2-enyl)-7H-purin-6-imine
PubChem CID135438588
Molecular FormulaC10H13N5
Molecular Weight203.25 g/mol
Exact Mass203.12
IUPAC Name3-(3-methylbut-2-enyl)-7H-purin-6-imine
SMILES[H]/N=c1\ncn(CC=C(C)C)c2nc[nH]c12
InChIInChI=1S/C10H13N5/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8/h3,5-6,11H,4H2,1-2H3,(H,12,13)/b11-9-
InChIKeyDEAOYWWBDXWSOD-LUAWRHEFSA-N
XLogP1.21
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-(3-methylbut-2-enyl)-7H-purin-6-imine?
The IUPAC name of 3-(3-methylbut-2-enyl)-7H-purin-6-imine (CID 135438588) is 3-(3-methylbut-2-enyl)-7H-purin-6-imine.
What is the SMILES notation for 3-(3-methylbut-2-enyl)-7H-purin-6-imine?
The canonical SMILES for 3-(3-methylbut-2-enyl)-7H-purin-6-imine is [H]/N=c1\ncn(CC=C(C)C)c2nc[nH]c12.
What is the InChIKey of 3-(3-methylbut-2-enyl)-7H-purin-6-imine?
The InChIKey is DEAOYWWBDXWSOD-LUAWRHEFSA-N. The full InChI is InChI=1S/C10H13N5/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8/h3,5-6,11H,4H2,1-2H3,(H,12,13)/b11-9-.
What are the key properties of 3-(3-methylbut-2-enyl)-7H-purin-6-imine?
3-(3-methylbut-2-enyl)-7H-purin-6-imine has a molecular weight of 203.25 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-2-enyl)-7H-purin-6-imine is sourced from PubChem (CID 135438588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).