[(3S)-3-(hydroxymethyl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone

C20H21N3O2 — CID 144913687

IUPAC[(3S)-3-(hydroxymethyl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2C3CCC34C[C@H](CO)C24)c1
InChIInChI=1S/C20H21N3O2/c1-12-3-4-14(18-21-7-2-8-22-18)15(9-12)19(25)23-16-5-6-20(16)10-13(11-24)17(20)23/h2-4,7-9,13,16-17,24H,5-6,10-11H2,1H3/t13-,16?,17?,20?/m1/s1
InChIKeyYJRHXJSHMKXXLD-KSMRAORZSA-N
MW335.41 g/mol
LogP2.44
Rot. Bonds3

About [(3S)-3-(hydroxymethyl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone

[(3S)-3-(hydroxymethyl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 144913687) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is [(3S)-3-(hydroxymethyl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-(hydroxymethyl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
PubChem CID144913687
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name[(3S)-3-(hydroxymethyl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2C3CCC34C[C@H](CO)C24)c1
InChIInChI=1S/C20H21N3O2/c1-12-3-4-14(18-21-7-2-8-22-18)15(9-12)19(25)23-16-5-6-20(16)10-13(11-24)17(20)23/h2-4,7-9,13,16-17,24H,5-6,10-11H2,1H3/t13-,16?,17?,20?/m1/s1
InChIKeyYJRHXJSHMKXXLD-KSMRAORZSA-N
XLogP2.44
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,5R)-2-[(2,4-difluorophenoxy)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 130318707
[(1R,3S,6S)-3-[[(5-chloro-2-pyridinyl)amino]methyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 71746655
[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 118127754
(5-methyl-2-pyrimidin-2-ylphenyl)-[8-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methanone
CID 66848761
[(3R)-2-ethyl-3-[(5-fluoro-2-pyridinyl)oxymethyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 130329590
[2-[5-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 118677182
[(1S)-4-[(dimethyl-λ3-iodanyl)methyl]-1-[(5-fluoro-2-pyridinyl)oxymethyl]-3-azabicyclo[3.2.0]heptan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 145260083
(5-methyl-2-pyrimidin-2-ylphenyl)-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 129025218
ethyl (2S)-8-azabicyclo[3.2.1]octane-2-carboxylate;ethyl (2S)-8-(5-methyl-2-pyrimidin-2-ylbenzoyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;2-fluoropyridine;[(2S)-2-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone;5-methyl-2-pyrimidin-2-ylbenzoic acid;(5-methyl-2-pyrimidin-2-ylphenyl)-[(2S)-2-(pyridin-2-yloxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 160687827
2-[[(2S,3R)-3-methyl-2-(5-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-2-yl]methyl]isoindole-1,3-dione
CID 118309882
[2-[(4-fluorophenoxy)methyl]-8-bicyclo[3.2.1]octanyl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 154627568
[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 123412148

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(hydroxymethyl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [(3S)-3-(hydroxymethyl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone (CID 144913687) is [(3S)-3-(hydroxymethyl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [(3S)-3-(hydroxymethyl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [(3S)-3-(hydroxymethyl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone is Cc1ccc(-c2ncccn2)c(C(=O)N2C3CCC34C[C@H](CO)C24)c1.
What is the InChIKey of [(3S)-3-(hydroxymethyl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is YJRHXJSHMKXXLD-KSMRAORZSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-12-3-4-14(18-21-7-2-8-22-18)15(9-12)19(25)23-16-5-6-20(16)10-13(11-24)17(20)23/h2-4,7-9,13,16-17,24H,5-6,10-11H2,1H3/t13-,16?,17?,20?/m1/s1.
What are the key properties of [(3S)-3-(hydroxymethyl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
[(3S)-3-(hydroxymethyl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 335.41 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(hydroxymethyl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 144913687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).