9-(2-tert-butylpyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecane

C17H27N3O — CID 126806735

IUPAC9-(2-tert-butylpyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecane
SMILESCC(C)(C)c1nccc(N2CCC3(CCOCC3)CC2)n1
InChIInChI=1S/C17H27N3O/c1-16(2,3)15-18-9-4-14(19-15)20-10-5-17(6-11-20)7-12-21-13-8-17/h4,9H,5-8,10-13H2,1-3H3
InChIKeyYLSUGRGBEFJSKN-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.17
Rot. Bonds1

About 9-(2-tert-butylpyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecane

9-(2-tert-butylpyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecane (PubChem CID 126806735) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 9-(2-tert-butylpyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-(2-tert-butylpyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecane
PubChem CID126806735
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name9-(2-tert-butylpyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecane
SMILESCC(C)(C)c1nccc(N2CCC3(CCOCC3)CC2)n1
InChIInChI=1S/C17H27N3O/c1-16(2,3)15-18-9-4-14(19-15)20-10-5-17(6-11-20)7-12-21-13-8-17/h4,9H,5-8,10-13H2,1-3H3
InChIKeyYLSUGRGBEFJSKN-UHFFFAOYSA-N
XLogP3.17
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(2-tert-butylpyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of 9-(2-tert-butylpyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecane (CID 126806735) is 9-(2-tert-butylpyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 9-(2-tert-butylpyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 9-(2-tert-butylpyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecane is CC(C)(C)c1nccc(N2CCC3(CCOCC3)CC2)n1.
What is the InChIKey of 9-(2-tert-butylpyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecane?
The InChIKey is YLSUGRGBEFJSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-16(2,3)15-18-9-4-14(19-15)20-10-5-17(6-11-20)7-12-21-13-8-17/h4,9H,5-8,10-13H2,1-3H3.
What are the key properties of 9-(2-tert-butylpyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecane?
9-(2-tert-butylpyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecane has a molecular weight of 289.42 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-tert-butylpyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 126806735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).