(3S)-3-(4-phenylpyrimidin-2-yl)oxy-1-azabicyclo[2.2.2]octane

C17H19N3O — CID 68810173

IUPAC(3S)-3-(4-phenylpyrimidin-2-yl)oxy-1-azabicyclo[2.2.2]octane
SMILESc1ccc(-c2ccnc(O[C@@H]3CN4CCC3CC4)n2)cc1
InChIInChI=1S/C17H19N3O/c1-2-4-13(5-3-1)15-6-9-18-17(19-15)21-16-12-20-10-7-14(16)8-11-20/h1-6,9,14,16H,7-8,10-12H2/t16-/m1/s1
InChIKeyRAKXRWSKSRAJKO-MRXNPFEDSA-N
MW281.36 g/mol
LogP2.62
Rot. Bonds3

About (3S)-3-(4-phenylpyrimidin-2-yl)oxy-1-azabicyclo[2.2.2]octane

(3S)-3-(4-phenylpyrimidin-2-yl)oxy-1-azabicyclo[2.2.2]octane (PubChem CID 68810173) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is (3S)-3-(4-phenylpyrimidin-2-yl)oxy-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3S)-3-(4-phenylpyrimidin-2-yl)oxy-1-azabicyclo[2.2.2]octane
PubChem CID68810173
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name(3S)-3-(4-phenylpyrimidin-2-yl)oxy-1-azabicyclo[2.2.2]octane
SMILESc1ccc(-c2ccnc(O[C@@H]3CN4CCC3CC4)n2)cc1
InChIInChI=1S/C17H19N3O/c1-2-4-13(5-3-1)15-6-9-18-17(19-15)21-16-12-20-10-7-14(16)8-11-20/h1-6,9,14,16H,7-8,10-12H2/t16-/m1/s1
InChIKeyRAKXRWSKSRAJKO-MRXNPFEDSA-N
XLogP2.62
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-phenylpyrimidin-2-yl)oxy-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3S)-3-(4-phenylpyrimidin-2-yl)oxy-1-azabicyclo[2.2.2]octane (CID 68810173) is (3S)-3-(4-phenylpyrimidin-2-yl)oxy-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3S)-3-(4-phenylpyrimidin-2-yl)oxy-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3S)-3-(4-phenylpyrimidin-2-yl)oxy-1-azabicyclo[2.2.2]octane is c1ccc(-c2ccnc(O[C@@H]3CN4CCC3CC4)n2)cc1.
What is the InChIKey of (3S)-3-(4-phenylpyrimidin-2-yl)oxy-1-azabicyclo[2.2.2]octane?
The InChIKey is RAKXRWSKSRAJKO-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H19N3O/c1-2-4-13(5-3-1)15-6-9-18-17(19-15)21-16-12-20-10-7-14(16)8-11-20/h1-6,9,14,16H,7-8,10-12H2/t16-/m1/s1.
What are the key properties of (3S)-3-(4-phenylpyrimidin-2-yl)oxy-1-azabicyclo[2.2.2]octane?
(3S)-3-(4-phenylpyrimidin-2-yl)oxy-1-azabicyclo[2.2.2]octane has a molecular weight of 281.36 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-phenylpyrimidin-2-yl)oxy-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 68810173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).