(3R)-3-[5-(3-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane

C18H21N3O — CID 68811155

IUPAC(3R)-3-[5-(3-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane
SMILESCc1cccc(-c2cnc(O[C@H]3CN4CCC3CC4)nc2)c1
InChIInChI=1S/C18H21N3O/c1-13-3-2-4-15(9-13)16-10-19-18(20-11-16)22-17-12-21-7-5-14(17)6-8-21/h2-4,9-11,14,17H,5-8,12H2,1H3/t17-/m0/s1
InChIKeyBLBDYOSIYSBYNM-KRWDZBQOSA-N
MW295.39 g/mol
LogP2.93
Rot. Bonds3

About (3R)-3-[5-(3-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane

(3R)-3-[5-(3-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane (PubChem CID 68811155) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is (3R)-3-[5-(3-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3R)-3-[5-(3-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane
PubChem CID68811155
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name(3R)-3-[5-(3-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane
SMILESCc1cccc(-c2cnc(O[C@H]3CN4CCC3CC4)nc2)c1
InChIInChI=1S/C18H21N3O/c1-13-3-2-4-15(9-13)16-10-19-18(20-11-16)22-17-12-21-7-5-14(17)6-8-21/h2-4,9-11,14,17H,5-8,12H2,1H3/t17-/m0/s1
InChIKeyBLBDYOSIYSBYNM-KRWDZBQOSA-N
XLogP2.93
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-(3-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3R)-3-[5-(3-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane (CID 68811155) is (3R)-3-[5-(3-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3R)-3-[5-(3-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3R)-3-[5-(3-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane is Cc1cccc(-c2cnc(O[C@H]3CN4CCC3CC4)nc2)c1.
What is the InChIKey of (3R)-3-[5-(3-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane?
The InChIKey is BLBDYOSIYSBYNM-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21N3O/c1-13-3-2-4-15(9-13)16-10-19-18(20-11-16)22-17-12-21-7-5-14(17)6-8-21/h2-4,9-11,14,17H,5-8,12H2,1H3/t17-/m0/s1.
What are the key properties of (3R)-3-[5-(3-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane?
(3R)-3-[5-(3-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane has a molecular weight of 295.39 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-(3-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 68811155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).