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

C9H14N4O — CID 59306065

IUPAC9-tert-butyl-4,5-dihydro-1H-purin-6-one
SMILESCC(C)(C)N1C=NC2C(=O)NC=NC21
InChIInChI=1S/C9H14N4O/c1-9(2,3)13-5-12-6-7(13)10-4-11-8(6)14/h4-7H,1-3H3,(H,10,11,14)
InChIKeyHLILUDDJQDWCLH-UHFFFAOYSA-N
MW194.24 g/mol
LogP-0.02
Rot. Bonds

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

9-tert-butyl-4,5-dihydro-1H-purin-6-one (PubChem CID 59306065) has the molecular formula C9H14N4O and a molecular weight of 194.24 g/mol. Its IUPAC name is 9-tert-butyl-4,5-dihydro-1H-purin-6-one.

Molecular Properties

Compound Name9-tert-butyl-4,5-dihydro-1H-purin-6-one
PubChem CID59306065
Molecular FormulaC9H14N4O
Molecular Weight194.24 g/mol
Exact Mass194.12
IUPAC Name9-tert-butyl-4,5-dihydro-1H-purin-6-one
SMILESCC(C)(C)N1C=NC2C(=O)NC=NC21
InChIInChI=1S/C9H14N4O/c1-9(2,3)13-5-12-6-7(13)10-4-11-8(6)14/h4-7H,1-3H3,(H,10,11,14)
InChIKeyHLILUDDJQDWCLH-UHFFFAOYSA-N
XLogP-0.02
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.24
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-4,5-dihydro-1H-purin-6-one?
The IUPAC name of 9-tert-butyl-4,5-dihydro-1H-purin-6-one (CID 59306065) is 9-tert-butyl-4,5-dihydro-1H-purin-6-one.
What is the SMILES notation for 9-tert-butyl-4,5-dihydro-1H-purin-6-one?
The canonical SMILES for 9-tert-butyl-4,5-dihydro-1H-purin-6-one is CC(C)(C)N1C=NC2C(=O)NC=NC21.
What is the InChIKey of 9-tert-butyl-4,5-dihydro-1H-purin-6-one?
The InChIKey is HLILUDDJQDWCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O/c1-9(2,3)13-5-12-6-7(13)10-4-11-8(6)14/h4-7H,1-3H3,(H,10,11,14).
What are the key properties of 9-tert-butyl-4,5-dihydro-1H-purin-6-one?
9-tert-butyl-4,5-dihydro-1H-purin-6-one has a molecular weight of 194.24 g/mol, XLogP of -0.02, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-4,5-dihydro-1H-purin-6-one is sourced from PubChem (CID 59306065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).