N-tert-butyl-9-methyl-4,5-dihydro-1H-purin-6-imine

C10H17N5 — CID 166497219

IUPACN-tert-butyl-9-methyl-4,5-dihydro-1H-purin-6-imine
SMILESCN1C=NC2/C(=N/C(C)(C)C)NC=NC21
InChIInChI=1S/C10H17N5/c1-10(2,3)14-8-7-9(12-5-11-8)15(4)6-13-7/h5-7,9H,1-4H3,(H,11,12,14)
InChIKeyKBIQBKBTRWSLQX-UHFFFAOYSA-N
MW207.28 g/mol
LogP0.48
Rot. Bonds

About N-tert-butyl-9-methyl-4,5-dihydro-1H-purin-6-imine

N-tert-butyl-9-methyl-4,5-dihydro-1H-purin-6-imine (PubChem CID 166497219) has the molecular formula C10H17N5 and a molecular weight of 207.28 g/mol. Its IUPAC name is N-tert-butyl-9-methyl-4,5-dihydro-1H-purin-6-imine.

Molecular Properties

Compound NameN-tert-butyl-9-methyl-4,5-dihydro-1H-purin-6-imine
PubChem CID166497219
Molecular FormulaC10H17N5
Molecular Weight207.28 g/mol
Exact Mass207.15
IUPAC NameN-tert-butyl-9-methyl-4,5-dihydro-1H-purin-6-imine
SMILESCN1C=NC2/C(=N/C(C)(C)C)NC=NC21
InChIInChI=1S/C10H17N5/c1-10(2,3)14-8-7-9(12-5-11-8)15(4)6-13-7/h5-7,9H,1-4H3,(H,11,12,14)
InChIKeyKBIQBKBTRWSLQX-UHFFFAOYSA-N
XLogP0.48
TPSA52.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-tert-butyl-9-methyl-4,5-dihydro-1H-purin-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-tert-butyl-9-methyl-4,5-dihydro-1H-purin-6-imine?
The IUPAC name of N-tert-butyl-9-methyl-4,5-dihydro-1H-purin-6-imine (CID 166497219) is N-tert-butyl-9-methyl-4,5-dihydro-1H-purin-6-imine.
What is the SMILES notation for N-tert-butyl-9-methyl-4,5-dihydro-1H-purin-6-imine?
The canonical SMILES for N-tert-butyl-9-methyl-4,5-dihydro-1H-purin-6-imine is CN1C=NC2/C(=N/C(C)(C)C)NC=NC21.
What is the InChIKey of N-tert-butyl-9-methyl-4,5-dihydro-1H-purin-6-imine?
The InChIKey is KBIQBKBTRWSLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5/c1-10(2,3)14-8-7-9(12-5-11-8)15(4)6-13-7/h5-7,9H,1-4H3,(H,11,12,14).
What are the key properties of N-tert-butyl-9-methyl-4,5-dihydro-1H-purin-6-imine?
N-tert-butyl-9-methyl-4,5-dihydro-1H-purin-6-imine has a molecular weight of 207.28 g/mol, XLogP of 0.48, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-9-methyl-4,5-dihydro-1H-purin-6-imine is sourced from PubChem (CID 166497219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).