3-tert-butyl-[1,2]oxazolo[4,5-d]pyrimidine

C9H11N3O — CID 90328688

IUPAC3-tert-butyl-[1,2]oxazolo[4,5-d]pyrimidine
SMILESCC(C)(C)c1noc2cncnc12
InChIInChI=1S/C9H11N3O/c1-9(2,3)8-7-6(13-12-8)4-10-5-11-7/h4-5H,1-3H3
InChIKeyWVYVZLNETJOZHU-UHFFFAOYSA-N
MW177.21 g/mol
LogP1.92
Rot. Bonds

About 3-tert-butyl-[1,2]oxazolo[4,5-d]pyrimidine

3-tert-butyl-[1,2]oxazolo[4,5-d]pyrimidine (PubChem CID 90328688) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 3-tert-butyl-[1,2]oxazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-tert-butyl-[1,2]oxazolo[4,5-d]pyrimidine
PubChem CID90328688
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name3-tert-butyl-[1,2]oxazolo[4,5-d]pyrimidine
SMILESCC(C)(C)c1noc2cncnc12
InChIInChI=1S/C9H11N3O/c1-9(2,3)8-7-6(13-12-8)4-10-5-11-7/h4-5H,1-3H3
InChIKeyWVYVZLNETJOZHU-UHFFFAOYSA-N
XLogP1.92
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-[1,2]oxazolo[4,5-d]pyrimidine?
The IUPAC name of 3-tert-butyl-[1,2]oxazolo[4,5-d]pyrimidine (CID 90328688) is 3-tert-butyl-[1,2]oxazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-tert-butyl-[1,2]oxazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-tert-butyl-[1,2]oxazolo[4,5-d]pyrimidine is CC(C)(C)c1noc2cncnc12.
What is the InChIKey of 3-tert-butyl-[1,2]oxazolo[4,5-d]pyrimidine?
The InChIKey is WVYVZLNETJOZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-9(2,3)8-7-6(13-12-8)4-10-5-11-7/h4-5H,1-3H3.
What are the key properties of 3-tert-butyl-[1,2]oxazolo[4,5-d]pyrimidine?
3-tert-butyl-[1,2]oxazolo[4,5-d]pyrimidine has a molecular weight of 177.21 g/mol, XLogP of 1.92, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-[1,2]oxazolo[4,5-d]pyrimidine is sourced from PubChem (CID 90328688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).