9-tert-butyl-2-methyl-4,5-dihydro-1H-purin-6-one

C10H16N4O — CID 122413980

IUPAC9-tert-butyl-2-methyl-4,5-dihydro-1H-purin-6-one
SMILESCC1=NC2C(N=CN2C(C)(C)C)C(=O)N1
InChIInChI=1S/C10H16N4O/c1-6-12-8-7(9(15)13-6)11-5-14(8)10(2,3)4/h5,7-8H,1-4H3,(H,12,13,15)
InChIKeyLEIBYKPUNUDHCP-UHFFFAOYSA-N
MW208.26 g/mol
LogP0.37
Rot. Bonds

About 9-tert-butyl-2-methyl-4,5-dihydro-1H-purin-6-one

9-tert-butyl-2-methyl-4,5-dihydro-1H-purin-6-one (PubChem CID 122413980) has the molecular formula C10H16N4O and a molecular weight of 208.26 g/mol. Its IUPAC name is 9-tert-butyl-2-methyl-4,5-dihydro-1H-purin-6-one.

Molecular Properties

Compound Name9-tert-butyl-2-methyl-4,5-dihydro-1H-purin-6-one
PubChem CID122413980
Molecular FormulaC10H16N4O
Molecular Weight208.26 g/mol
Exact Mass208.13
IUPAC Name9-tert-butyl-2-methyl-4,5-dihydro-1H-purin-6-one
SMILESCC1=NC2C(N=CN2C(C)(C)C)C(=O)N1
InChIInChI=1S/C10H16N4O/c1-6-12-8-7(9(15)13-6)11-5-14(8)10(2,3)4/h5,7-8H,1-4H3,(H,12,13,15)
InChIKeyLEIBYKPUNUDHCP-UHFFFAOYSA-N
XLogP0.37
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-2-methyl-4,5-dihydro-1H-purin-6-one?
The IUPAC name of 9-tert-butyl-2-methyl-4,5-dihydro-1H-purin-6-one (CID 122413980) is 9-tert-butyl-2-methyl-4,5-dihydro-1H-purin-6-one.
What is the SMILES notation for 9-tert-butyl-2-methyl-4,5-dihydro-1H-purin-6-one?
The canonical SMILES for 9-tert-butyl-2-methyl-4,5-dihydro-1H-purin-6-one is CC1=NC2C(N=CN2C(C)(C)C)C(=O)N1.
What is the InChIKey of 9-tert-butyl-2-methyl-4,5-dihydro-1H-purin-6-one?
The InChIKey is LEIBYKPUNUDHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O/c1-6-12-8-7(9(15)13-6)11-5-14(8)10(2,3)4/h5,7-8H,1-4H3,(H,12,13,15).
What are the key properties of 9-tert-butyl-2-methyl-4,5-dihydro-1H-purin-6-one?
9-tert-butyl-2-methyl-4,5-dihydro-1H-purin-6-one has a molecular weight of 208.26 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 9-tert-butyl-2-methyl-4,5-dihydro-1H-purin-6-one is sourced from PubChem (CID 122413980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).