2-tert-butyl-1,5-dihydropurin-6-one

C9H12N4O — CID 136984175

IUPAC2-tert-butyl-1,5-dihydropurin-6-one
SMILESCC(C)(C)C1=NC2=NC=NC2C(=O)N1
InChIInChI=1S/C9H12N4O/c1-9(2,3)8-12-6-5(7(14)13-8)10-4-11-6/h4-5H,1-3H3,(H,10,11,12,13,14)
InChIKeyLYZSLQVLOZGVJY-UHFFFAOYSA-N
MW192.22 g/mol
LogP0.37
Rot. Bonds

About 2-tert-butyl-1,5-dihydropurin-6-one

2-tert-butyl-1,5-dihydropurin-6-one (PubChem CID 136984175) has the molecular formula C9H12N4O and a molecular weight of 192.22 g/mol. Its IUPAC name is 2-tert-butyl-1,5-dihydropurin-6-one.

Molecular Properties

Compound Name2-tert-butyl-1,5-dihydropurin-6-one
PubChem CID136984175
Molecular FormulaC9H12N4O
Molecular Weight192.22 g/mol
Exact Mass192.10
IUPAC Name2-tert-butyl-1,5-dihydropurin-6-one
SMILESCC(C)(C)C1=NC2=NC=NC2C(=O)N1
InChIInChI=1S/C9H12N4O/c1-9(2,3)8-12-6-5(7(14)13-8)10-4-11-6/h4-5H,1-3H3,(H,10,11,12,13,14)
InChIKeyLYZSLQVLOZGVJY-UHFFFAOYSA-N
XLogP0.37
TPSA66.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,5-dihydropurin-6-one?
The IUPAC name of 2-tert-butyl-1,5-dihydropurin-6-one (CID 136984175) is 2-tert-butyl-1,5-dihydropurin-6-one.
What is the SMILES notation for 2-tert-butyl-1,5-dihydropurin-6-one?
The canonical SMILES for 2-tert-butyl-1,5-dihydropurin-6-one is CC(C)(C)C1=NC2=NC=NC2C(=O)N1.
What is the InChIKey of 2-tert-butyl-1,5-dihydropurin-6-one?
The InChIKey is LYZSLQVLOZGVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O/c1-9(2,3)8-12-6-5(7(14)13-8)10-4-11-6/h4-5H,1-3H3,(H,10,11,12,13,14).
What are the key properties of 2-tert-butyl-1,5-dihydropurin-6-one?
2-tert-butyl-1,5-dihydropurin-6-one has a molecular weight of 192.22 g/mol, XLogP of 0.37, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,5-dihydropurin-6-one is sourced from PubChem (CID 136984175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).