(2S,3R)-2-methyl-3-[5-(4-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane

C19H23N3O — CID 68716644

IUPAC(2S,3R)-2-methyl-3-[5-(4-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane
SMILESCc1ccc(-c2cnc(O[C@@H]3C4CCN(CC4)[C@H]3C)nc2)cc1
InChIInChI=1S/C19H23N3O/c1-13-3-5-15(6-4-13)17-11-20-19(21-12-17)23-18-14(2)22-9-7-16(18)8-10-22/h3-6,11-12,14,16,18H,7-10H2,1-2H3/t14-,18-/m0/s1
InChIKeyKSBGWYAUJDHBCH-KSSFIOAISA-N
MW309.41 g/mol
LogP3.31
Rot. Bonds3

About (2S,3R)-2-methyl-3-[5-(4-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane

(2S,3R)-2-methyl-3-[5-(4-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane (PubChem CID 68716644) has the molecular formula C19H23N3O and a molecular weight of 309.41 g/mol. Its IUPAC name is (2S,3R)-2-methyl-3-[5-(4-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(2S,3R)-2-methyl-3-[5-(4-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane
PubChem CID68716644
Molecular FormulaC19H23N3O
Molecular Weight309.41 g/mol
Exact Mass309.18
IUPAC Name(2S,3R)-2-methyl-3-[5-(4-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane
SMILESCc1ccc(-c2cnc(O[C@@H]3C4CCN(CC4)[C@H]3C)nc2)cc1
InChIInChI=1S/C19H23N3O/c1-13-3-5-15(6-4-13)17-11-20-19(21-12-17)23-18-14(2)22-9-7-16(18)8-10-22/h3-6,11-12,14,16,18H,7-10H2,1-2H3/t14-,18-/m0/s1
InChIKeyKSBGWYAUJDHBCH-KSSFIOAISA-N
XLogP3.31
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-methyl-3-[5-(4-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane?
The IUPAC name of (2S,3R)-2-methyl-3-[5-(4-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane (CID 68716644) is (2S,3R)-2-methyl-3-[5-(4-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (2S,3R)-2-methyl-3-[5-(4-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (2S,3R)-2-methyl-3-[5-(4-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane is Cc1ccc(-c2cnc(O[C@@H]3C4CCN(CC4)[C@H]3C)nc2)cc1.
What is the InChIKey of (2S,3R)-2-methyl-3-[5-(4-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane?
The InChIKey is KSBGWYAUJDHBCH-KSSFIOAISA-N. The full InChI is InChI=1S/C19H23N3O/c1-13-3-5-15(6-4-13)17-11-20-19(21-12-17)23-18-14(2)22-9-7-16(18)8-10-22/h3-6,11-12,14,16,18H,7-10H2,1-2H3/t14-,18-/m0/s1.
What are the key properties of (2S,3R)-2-methyl-3-[5-(4-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane?
(2S,3R)-2-methyl-3-[5-(4-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane has a molecular weight of 309.41 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-methyl-3-[5-(4-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 68716644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).