6-tert-butyl-1,7-dihydropurin-2-one

C9H12N4O — CID 58111412

IUPAC6-tert-butyl-1,7-dihydropurin-2-one
SMILESCC(C)(C)c1[nH]c(=O)nc2nc[nH]c12
InChIInChI=1S/C9H12N4O/c1-9(2,3)6-5-7(11-4-10-5)13-8(14)12-6/h4H,1-3H3,(H2,10,11,12,13,14)
InChIKeyKUFKFGDICNZZAZ-UHFFFAOYSA-N
MW192.22 g/mol
LogP0.94
Rot. Bonds

About 6-tert-butyl-1,7-dihydropurin-2-one

6-tert-butyl-1,7-dihydropurin-2-one (PubChem CID 58111412) has the molecular formula C9H12N4O and a molecular weight of 192.22 g/mol. Its IUPAC name is 6-tert-butyl-1,7-dihydropurin-2-one.

Molecular Properties

Compound Name6-tert-butyl-1,7-dihydropurin-2-one
PubChem CID58111412
Molecular FormulaC9H12N4O
Molecular Weight192.22 g/mol
Exact Mass192.10
IUPAC Name6-tert-butyl-1,7-dihydropurin-2-one
SMILESCC(C)(C)c1[nH]c(=O)nc2nc[nH]c12
InChIInChI=1S/C9H12N4O/c1-9(2,3)6-5-7(11-4-10-5)13-8(14)12-6/h4H,1-3H3,(H2,10,11,12,13,14)
InChIKeyKUFKFGDICNZZAZ-UHFFFAOYSA-N
XLogP0.94
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1,7-dihydropurin-2-one?
The IUPAC name of 6-tert-butyl-1,7-dihydropurin-2-one (CID 58111412) is 6-tert-butyl-1,7-dihydropurin-2-one.
What is the SMILES notation for 6-tert-butyl-1,7-dihydropurin-2-one?
The canonical SMILES for 6-tert-butyl-1,7-dihydropurin-2-one is CC(C)(C)c1[nH]c(=O)nc2nc[nH]c12.
What is the InChIKey of 6-tert-butyl-1,7-dihydropurin-2-one?
The InChIKey is KUFKFGDICNZZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O/c1-9(2,3)6-5-7(11-4-10-5)13-8(14)12-6/h4H,1-3H3,(H2,10,11,12,13,14).
What are the key properties of 6-tert-butyl-1,7-dihydropurin-2-one?
6-tert-butyl-1,7-dihydropurin-2-one has a molecular weight of 192.22 g/mol, XLogP of 0.94, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1,7-dihydropurin-2-one is sourced from PubChem (CID 58111412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).