N-butyl-2-chloro-3,5-dihydropurin-6-imine

C9H12ClN5 — CID 135754497

IUPACN-butyl-2-chloro-3,5-dihydropurin-6-imine
SMILESCCCC/N=C1\N=C(Cl)NC2=NC=NC21
InChIInChI=1S/C9H12ClN5/c1-2-3-4-11-7-6-8(13-5-12-6)15-9(10)14-7/h5-6H,2-4H2,1H3,(H,11,12,13,14,15)
InChIKeyUSFYQFYJPOTIGO-UHFFFAOYSA-N
MW225.68 g/mol
LogP1.19
Rot. Bonds3

About N-butyl-2-chloro-3,5-dihydropurin-6-imine

N-butyl-2-chloro-3,5-dihydropurin-6-imine (PubChem CID 135754497) has the molecular formula C9H12ClN5 and a molecular weight of 225.68 g/mol. Its IUPAC name is N-butyl-2-chloro-3,5-dihydropurin-6-imine.

Molecular Properties

Compound NameN-butyl-2-chloro-3,5-dihydropurin-6-imine
PubChem CID135754497
Molecular FormulaC9H12ClN5
Molecular Weight225.68 g/mol
Exact Mass225.08
IUPAC NameN-butyl-2-chloro-3,5-dihydropurin-6-imine
SMILESCCCC/N=C1\N=C(Cl)NC2=NC=NC21
InChIInChI=1S/C9H12ClN5/c1-2-3-4-11-7-6-8(13-5-12-6)15-9(10)14-7/h5-6H,2-4H2,1H3,(H,11,12,13,14,15)
InChIKeyUSFYQFYJPOTIGO-UHFFFAOYSA-N
XLogP1.19
TPSA61.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze N-butyl-2-chloro-3,5-dihydropurin-6-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-chloro-3,5-dihydropurin-6-imine?
The IUPAC name of N-butyl-2-chloro-3,5-dihydropurin-6-imine (CID 135754497) is N-butyl-2-chloro-3,5-dihydropurin-6-imine.
What is the SMILES notation for N-butyl-2-chloro-3,5-dihydropurin-6-imine?
The canonical SMILES for N-butyl-2-chloro-3,5-dihydropurin-6-imine is CCCC/N=C1\N=C(Cl)NC2=NC=NC21.
What is the InChIKey of N-butyl-2-chloro-3,5-dihydropurin-6-imine?
The InChIKey is USFYQFYJPOTIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5/c1-2-3-4-11-7-6-8(13-5-12-6)15-9(10)14-7/h5-6H,2-4H2,1H3,(H,11,12,13,14,15).
What are the key properties of N-butyl-2-chloro-3,5-dihydropurin-6-imine?
N-butyl-2-chloro-3,5-dihydropurin-6-imine has a molecular weight of 225.68 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-chloro-3,5-dihydropurin-6-imine is sourced from PubChem (CID 135754497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).