(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

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

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Related Compounds

(R)-N-(5-m-tolylpyrimidin-2-yl)-4H-1'-azaspiro[oxazole-5,3'-bicyclo[2.2.2]octan]-2-amine
CID 58081870
(3R)-N-(4-phenylpyrimidin-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 137660214
4-[4-(4-Methylphenyl)-6-pyridin-4-ylpyrimidin-2-yl]morpholine
CID 44390961
5-[4-(1-Morpholin-4-ylethyl)phenyl]pyrimidin-2-amine
CID 45218588
4-Benzyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 118743013
4-[5-(4-Fluorophenyl)pyrimidin-2-yl]morpholine
CID 4061604
2-Morpholin-4-yl-5-phenylpyrimidine-4-selenol
CID 6330482
4-(5-Phenyl-2-pyrimidinyl)morpholine
CID 3503401
4-[5-(2-Phenylethyl)pyrimidin-2-yl]morpholine
CID 138973898
4-[6-(3,4-Dimethylbenzyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]morpholine
CID 46346039
2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-4-(4-methylphenyl)-5,5'-bipyrimidine
CID 50948843
(4R)-2-ethyl-9-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
CID 97453375

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).