2-[3-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol;N-[[3-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-pyridin-2-ylpyrimidine-5-carboxamide;imidazol-1-yl-(2-pyridin-2-ylpyrimidin-5-yl)methanone;2-pyridin-2-ylpyrimidine-5-carboxylic acid

C57H51N17O8 — CID 158121224

IUPAC2-[3-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol;N-[[3-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-pyridin-2-ylpyrimidine-5-carboxamide;imidazol-1-yl-(2-pyridin-2-ylpyrimidin-5-yl)methanone;2-pyridin-2-ylpyrimidine-5-carboxylic acid
SMILESCC(C)(O)c1nc(-c2cccc(CN)c2)no1.CC(C)(O)c1nc(-c2cccc(CNC(=O)c3cnc(-c4ccccn4)nc3)c2)no1.O=C(O)c1cnc(-c2ccccn2)nc1.O=C(c1cnc(-c2ccccn2)nc1)n1ccnc1
InChIInChI=1S/C22H20N6O3.C13H9N5O.C12H15N3O2.C10H7N3O2/c1-22(2,30)21-27-18(28-31-21)15-7-5-6-14(10-15)11-26-20(29)16-12-24-19(25-13-16)17-8-3-4-9-23-17;19-13(18-6-5-14-9-18)10-7-16-12(17-8-10)11-3-1-2-4-15-11;1-12(2,16)11-14-10(15-17-11)9-5-3-4-8(6-9)7-13;14-10(15)7-5-12-9(13-6-7)8-3-1-2-4-11-8/h3-10,12-13,30H,11H2,1-2H3,(H,26,29);1-9H;3-6,16H,7,13H2,1-2H3;1-6H,(H,14,15)
InChIKeyFRPYLCVWFBNXBU-UHFFFAOYSA-N
MW1102.15 g/mol
LogP6.83
Rot. Bonds13

About 2-[3-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol;N-[[3-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-pyridin-2-ylpyrimidine-5-carboxamide;imidazol-1-yl-(2-pyridin-2-ylpyrimidin-5-yl)methanone;2-pyridin-2-ylpyrimidine-5-carboxylic acid

2-[3-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol;N-[[3-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-pyridin-2-ylpyrimidine-5-carboxamide;imidazol-1-yl-(2-pyridin-2-ylpyrimidin-5-yl)methanone;2-pyridin-2-ylpyrimidine-5-carboxylic acid (PubChem CID 158121224) has the molecular formula C57H51N17O8 and a molecular weight of 1102.15 g/mol. Its IUPAC name is 2-[3-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol;N-[[3-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-pyridin-2-ylpyrimidine-5-carboxamide;imidazol-1-yl-(2-pyridin-2-ylpyrimidin-5-yl)methanone;2-pyridin-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol;N-[[3-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-pyridin-2-ylpyrimidine-5-carboxamide;imidazol-1-yl-(2-pyridin-2-ylpyrimidin-5-yl)methanone;2-pyridin-2-ylpyrimidine-5-carboxylic acid
PubChem CID158121224
Molecular FormulaC57H51N17O8
Molecular Weight1102.15 g/mol
Exact Mass1101.41
IUPAC Name2-[3-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol;N-[[3-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-pyridin-2-ylpyrimidine-5-carboxamide;imidazol-1-yl-(2-pyridin-2-ylpyrimidin-5-yl)methanone;2-pyridin-2-ylpyrimidine-5-carboxylic acid
SMILESCC(C)(O)c1nc(-c2cccc(CN)c2)no1.CC(C)(O)c1nc(-c2cccc(CNC(=O)c3cnc(-c4ccccn4)nc3)c2)no1.O=C(O)c1cnc(-c2ccccn2)nc1.O=C(c1cnc(-c2ccccn2)nc1)n1ccnc1
InChIInChI=1S/C22H20N6O3.C13H9N5O.C12H15N3O2.C10H7N3O2/c1-22(2,30)21-27-18(28-31-21)15-7-5-6-14(10-15)11-26-20(29)16-12-24-19(25-13-16)17-8-3-4-9-23-17;19-13(18-6-5-14-9-18)10-7-16-12(17-8-10)11-3-1-2-4-15-11;1-12(2,16)11-14-10(15-17-11)9-5-3-4-8(6-9)7-13;14-10(15)7-5-12-9(13-6-7)8-3-1-2-4-11-8/h3-10,12-13,30H,11H2,1-2H3,(H,26,29);1-9H;3-6,16H,7,13H2,1-2H3;1-6H,(H,14,15)
InChIKeyFRPYLCVWFBNXBU-UHFFFAOYSA-N
XLogP6.83
TPSA361.62 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds13
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.15
LogP ≤ 56.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Analyze 2-[3-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol;N-[[3-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-pyridin-2-ylpyrimidine-5-carboxamide;imidazol-1-yl-(2-pyridin-2-ylpyrimidin-5-yl)methanone;2-pyridin-2-ylpyrimidine-5-carboxylic acid with MolForge

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Related Compounds

N-[(1R)-1-[3-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]-2-pyridin-2-ylpyrimidine-5-carboxamide
CID 52913990
[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl imidazole-1-carboxylate
CID 137399890
N-[(3-phenylphenyl)methyl]-2-pyridin-4-ylpyrimidine-5-carboxamide
CID 72848910
3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzamide
CID 146132939
N-[[3-(aminomethyl)phenyl]methyl]benzamide;vanadium;hydroxide;hydrate
CID 25062030
3-(aminomethyl)-6-[3-(benzamidomethyl)phenyl]pyrazine-2-carboxamide
CID 91597918
3-pyridin-2-yl-N-(pyridin-4-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 42537666
4-amino-N-benzyl-2-pyridin-2-ylpyrimidine-5-carboxamide
CID 83567447
N-benzyl-3-(3-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 6471451
2-phenyl-N-[6-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-3-pyridinyl]acetamide
CID 138680135
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-2-carboxamide
CID 55636536

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol;N-[[3-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-pyridin-2-ylpyrimidine-5-carboxamide;imidazol-1-yl-(2-pyridin-2-ylpyrimidin-5-yl)methanone;2-pyridin-2-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[3-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol;N-[[3-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-pyridin-2-ylpyrimidine-5-carboxamide;imidazol-1-yl-(2-pyridin-2-ylpyrimidin-5-yl)methanone;2-pyridin-2-ylpyrimidine-5-carboxylic acid (CID 158121224) is 2-[3-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol;N-[[3-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-pyridin-2-ylpyrimidine-5-carboxamide;imidazol-1-yl-(2-pyridin-2-ylpyrimidin-5-yl)methanone;2-pyridin-2-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[3-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol;N-[[3-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-pyridin-2-ylpyrimidine-5-carboxamide;imidazol-1-yl-(2-pyridin-2-ylpyrimidin-5-yl)methanone;2-pyridin-2-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[3-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol;N-[[3-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-pyridin-2-ylpyrimidine-5-carboxamide;imidazol-1-yl-(2-pyridin-2-ylpyrimidin-5-yl)methanone;2-pyridin-2-ylpyrimidine-5-carboxylic acid is CC(C)(O)c1nc(-c2cccc(CN)c2)no1.CC(C)(O)c1nc(-c2cccc(CNC(=O)c3cnc(-c4ccccn4)nc3)c2)no1.O=C(O)c1cnc(-c2ccccn2)nc1.O=C(c1cnc(-c2ccccn2)nc1)n1ccnc1.
What is the InChIKey of 2-[3-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol;N-[[3-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-pyridin-2-ylpyrimidine-5-carboxamide;imidazol-1-yl-(2-pyridin-2-ylpyrimidin-5-yl)methanone;2-pyridin-2-ylpyrimidine-5-carboxylic acid?
The InChIKey is FRPYLCVWFBNXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3.C13H9N5O.C12H15N3O2.C10H7N3O2/c1-22(2,30)21-27-18(28-31-21)15-7-5-6-14(10-15)11-26-20(29)16-12-24-19(25-13-16)17-8-3-4-9-23-17;19-13(18-6-5-14-9-18)10-7-16-12(17-8-10)11-3-1-2-4-15-11;1-12(2,16)11-14-10(15-17-11)9-5-3-4-8(6-9)7-13;14-10(15)7-5-12-9(13-6-7)8-3-1-2-4-11-8/h3-10,12-13,30H,11H2,1-2H3,(H,26,29);1-9H;3-6,16H,7,13H2,1-2H3;1-6H,(H,14,15).
What are the key properties of 2-[3-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol;N-[[3-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-pyridin-2-ylpyrimidine-5-carboxamide;imidazol-1-yl-(2-pyridin-2-ylpyrimidin-5-yl)methanone;2-pyridin-2-ylpyrimidine-5-carboxylic acid?
2-[3-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol;N-[[3-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-pyridin-2-ylpyrimidine-5-carboxamide;imidazol-1-yl-(2-pyridin-2-ylpyrimidin-5-yl)methanone;2-pyridin-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 1102.15 g/mol, XLogP of 6.83, 13 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol;N-[[3-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-pyridin-2-ylpyrimidine-5-carboxamide;imidazol-1-yl-(2-pyridin-2-ylpyrimidin-5-yl)methanone;2-pyridin-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 158121224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).