6-tert-butyl-9-methyl-1H-purin-2-one

C10H14N4O — CID 20750407

IUPAC6-tert-butyl-9-methyl-1H-purin-2-one
SMILESCn1cnc2c(C(C)(C)C)[nH]c(=O)nc21
InChIInChI=1S/C10H14N4O/c1-10(2,3)7-6-8(13-9(15)12-7)14(4)5-11-6/h5H,1-4H3,(H,12,13,15)
InChIKeyOTKOEEKSWQHDRQ-UHFFFAOYSA-N
MW206.25 g/mol
LogP0.95
Rot. Bonds

About 6-tert-butyl-9-methyl-1H-purin-2-one

6-tert-butyl-9-methyl-1H-purin-2-one (PubChem CID 20750407) has the molecular formula C10H14N4O and a molecular weight of 206.25 g/mol. Its IUPAC name is 6-tert-butyl-9-methyl-1H-purin-2-one.

Molecular Properties

Compound Name6-tert-butyl-9-methyl-1H-purin-2-one
PubChem CID20750407
Molecular FormulaC10H14N4O
Molecular Weight206.25 g/mol
Exact Mass206.12
IUPAC Name6-tert-butyl-9-methyl-1H-purin-2-one
SMILESCn1cnc2c(C(C)(C)C)[nH]c(=O)nc21
InChIInChI=1S/C10H14N4O/c1-10(2,3)7-6-8(13-9(15)12-7)14(4)5-11-6/h5H,1-4H3,(H,12,13,15)
InChIKeyOTKOEEKSWQHDRQ-UHFFFAOYSA-N
XLogP0.95
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-tert-butyl-9-methyl-1H-purin-2-one 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 6-tert-butyl-9-methyl-1H-purin-2-one?
The IUPAC name of 6-tert-butyl-9-methyl-1H-purin-2-one (CID 20750407) is 6-tert-butyl-9-methyl-1H-purin-2-one.
What is the SMILES notation for 6-tert-butyl-9-methyl-1H-purin-2-one?
The canonical SMILES for 6-tert-butyl-9-methyl-1H-purin-2-one is Cn1cnc2c(C(C)(C)C)[nH]c(=O)nc21.
What is the InChIKey of 6-tert-butyl-9-methyl-1H-purin-2-one?
The InChIKey is OTKOEEKSWQHDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O/c1-10(2,3)7-6-8(13-9(15)12-7)14(4)5-11-6/h5H,1-4H3,(H,12,13,15).
What are the key properties of 6-tert-butyl-9-methyl-1H-purin-2-one?
6-tert-butyl-9-methyl-1H-purin-2-one has a molecular weight of 206.25 g/mol, XLogP of 0.95, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-9-methyl-1H-purin-2-one is sourced from PubChem (CID 20750407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).