2-tert-butyl-6H-[1,3]oxazolo[4,5-d]pyrimidin-7-one

C9H11N3O2 — CID 136927916

IUPAC2-tert-butyl-6H-[1,3]oxazolo[4,5-d]pyrimidin-7-one
SMILESCC(C)(C)c1nc2nc[nH]c(=O)c2o1
InChIInChI=1S/C9H11N3O2/c1-9(2,3)8-12-6-5(14-8)7(13)11-4-10-6/h4H,1-3H3,(H,10,11,13)
InChIKeyPPXYLYQJNVBSOH-UHFFFAOYSA-N
MW193.21 g/mol
LogP1.21
Rot. Bonds

About 2-tert-butyl-6H-[1,3]oxazolo[4,5-d]pyrimidin-7-one

2-tert-butyl-6H-[1,3]oxazolo[4,5-d]pyrimidin-7-one (PubChem CID 136927916) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 2-tert-butyl-6H-[1,3]oxazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-tert-butyl-6H-[1,3]oxazolo[4,5-d]pyrimidin-7-one
PubChem CID136927916
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name2-tert-butyl-6H-[1,3]oxazolo[4,5-d]pyrimidin-7-one
SMILESCC(C)(C)c1nc2nc[nH]c(=O)c2o1
InChIInChI=1S/C9H11N3O2/c1-9(2,3)8-12-6-5(14-8)7(13)11-4-10-6/h4H,1-3H3,(H,10,11,13)
InChIKeyPPXYLYQJNVBSOH-UHFFFAOYSA-N
XLogP1.21
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6H-[1,3]oxazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 2-tert-butyl-6H-[1,3]oxazolo[4,5-d]pyrimidin-7-one (CID 136927916) is 2-tert-butyl-6H-[1,3]oxazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 2-tert-butyl-6H-[1,3]oxazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 2-tert-butyl-6H-[1,3]oxazolo[4,5-d]pyrimidin-7-one is CC(C)(C)c1nc2nc[nH]c(=O)c2o1.
What is the InChIKey of 2-tert-butyl-6H-[1,3]oxazolo[4,5-d]pyrimidin-7-one?
The InChIKey is PPXYLYQJNVBSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c1-9(2,3)8-12-6-5(14-8)7(13)11-4-10-6/h4H,1-3H3,(H,10,11,13).
What are the key properties of 2-tert-butyl-6H-[1,3]oxazolo[4,5-d]pyrimidin-7-one?
2-tert-butyl-6H-[1,3]oxazolo[4,5-d]pyrimidin-7-one has a molecular weight of 193.21 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6H-[1,3]oxazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 136927916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).