2-(2-methoxyphenoxy)-N-[[3-[4-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine

C23H23N5O3 — CID 46953648

IUPAC2-(2-methoxyphenoxy)-N-[[3-[4-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCOc1ccccc1OCCNCc1nc(-c2ccc(-c3ccnc(C)n3)cc2)no1
InChIInChI=1S/C23H23N5O3/c1-16-25-12-11-19(26-16)17-7-9-18(10-8-17)23-27-22(31-28-23)15-24-13-14-30-21-6-4-3-5-20(21)29-2/h3-12,24H,13-15H2,1-2H3
InChIKeyGZRTXFXPHPAXKV-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.68
Rot. Bonds9

About 2-(2-methoxyphenoxy)-N-[[3-[4-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine

2-(2-methoxyphenoxy)-N-[[3-[4-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine (PubChem CID 46953648) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-(2-methoxyphenoxy)-N-[[3-[4-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(2-methoxyphenoxy)-N-[[3-[4-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
PubChem CID46953648
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name2-(2-methoxyphenoxy)-N-[[3-[4-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCOc1ccccc1OCCNCc1nc(-c2ccc(-c3ccnc(C)n3)cc2)no1
InChIInChI=1S/C23H23N5O3/c1-16-25-12-11-19(26-16)17-7-9-18(10-8-17)23-27-22(31-28-23)15-24-13-14-30-21-6-4-3-5-20(21)29-2/h3-12,24H,13-15H2,1-2H3
InChIKeyGZRTXFXPHPAXKV-UHFFFAOYSA-N
XLogP3.68
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[4-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-2-morpholin-4-ylethanamine
CID 92565606
N-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 113329269
2-methoxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 60646666
2-methoxy-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine;hydrochloride
CID 119947767
2-(2-methoxyphenoxy)-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide
CID 39867676
2-methoxy-N-[(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 63771663
2-methoxy-N-[(3-quinolin-6-yl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 63758117
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyaniline
CID 55409486
1-(2-methoxyphenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 60719579
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
CID 78912899
5-[(2,6-dimethylpiperidin-1-yl)methyl]-3-[4-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazole
CID 110220560
2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 50953826

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenoxy)-N-[[3-[4-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The IUPAC name of 2-(2-methoxyphenoxy)-N-[[3-[4-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine (CID 46953648) is 2-(2-methoxyphenoxy)-N-[[3-[4-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for 2-(2-methoxyphenoxy)-N-[[3-[4-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The canonical SMILES for 2-(2-methoxyphenoxy)-N-[[3-[4-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine is COc1ccccc1OCCNCc1nc(-c2ccc(-c3ccnc(C)n3)cc2)no1.
What is the InChIKey of 2-(2-methoxyphenoxy)-N-[[3-[4-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The InChIKey is GZRTXFXPHPAXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-16-25-12-11-19(26-16)17-7-9-18(10-8-17)23-27-22(31-28-23)15-24-13-14-30-21-6-4-3-5-20(21)29-2/h3-12,24H,13-15H2,1-2H3.
What are the key properties of 2-(2-methoxyphenoxy)-N-[[3-[4-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
2-(2-methoxyphenoxy)-N-[[3-[4-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine has a molecular weight of 417.47 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenoxy)-N-[[3-[4-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 46953648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).