5-bromo-2-methylpyridine;ethyl 2-(5-phenyl-2-pyridinyl)acetate;2-methyl-5-phenylpyridine

C33H32BrN3O2 — CID 159251873

IUPAC5-bromo-2-methylpyridine;ethyl 2-(5-phenyl-2-pyridinyl)acetate;2-methyl-5-phenylpyridine
SMILESCCOC(=O)Cc1ccc(-c2ccccc2)cn1.Cc1ccc(-c2ccccc2)cn1.Cc1ccc(Br)cn1
InChIInChI=1S/C15H15NO2.C12H11N.C6H6BrN/c1-2-18-15(17)10-14-9-8-13(11-16-14)12-6-4-3-5-7-12;1-10-7-8-12(9-13-10)11-5-3-2-4-6-11;1-5-2-3-6(7)4-8-5/h3-9,11H,2,10H2,1H3;2-9H,1H3;2-4H,1H3
InChIKeyKVJZEYHOEOUGFF-UHFFFAOYSA-N
MW582.54 g/mol
LogP8.06
Rot. Bonds5

About 5-bromo-2-methylpyridine;ethyl 2-(5-phenyl-2-pyridinyl)acetate;2-methyl-5-phenylpyridine

5-bromo-2-methylpyridine;ethyl 2-(5-phenyl-2-pyridinyl)acetate;2-methyl-5-phenylpyridine (PubChem CID 159251873) has the molecular formula C33H32BrN3O2 and a molecular weight of 582.54 g/mol. Its IUPAC name is 5-bromo-2-methylpyridine;ethyl 2-(5-phenyl-2-pyridinyl)acetate;2-methyl-5-phenylpyridine.

Molecular Properties

Compound Name5-bromo-2-methylpyridine;ethyl 2-(5-phenyl-2-pyridinyl)acetate;2-methyl-5-phenylpyridine
PubChem CID159251873
Molecular FormulaC33H32BrN3O2
Molecular Weight582.54 g/mol
Exact Mass581.17
IUPAC Name5-bromo-2-methylpyridine;ethyl 2-(5-phenyl-2-pyridinyl)acetate;2-methyl-5-phenylpyridine
SMILESCCOC(=O)Cc1ccc(-c2ccccc2)cn1.Cc1ccc(-c2ccccc2)cn1.Cc1ccc(Br)cn1
InChIInChI=1S/C15H15NO2.C12H11N.C6H6BrN/c1-2-18-15(17)10-14-9-8-13(11-16-14)12-6-4-3-5-7-12;1-10-7-8-12(9-13-10)11-5-3-2-4-6-11;1-5-2-3-6(7)4-8-5/h3-9,11H,2,10H2,1H3;2-9H,1H3;2-4H,1H3
InChIKeyKVJZEYHOEOUGFF-UHFFFAOYSA-N
XLogP8.06
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.54
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 2-(5-bromo-6-fluoro-2-pyridinyl)acetate
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ethyl 2-(6-bromo-5-fluoro-2-pyridinyl)acetate
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ethyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methylpyridine;ethyl 2-(5-phenyl-2-pyridinyl)acetate;2-methyl-5-phenylpyridine?
The IUPAC name of 5-bromo-2-methylpyridine;ethyl 2-(5-phenyl-2-pyridinyl)acetate;2-methyl-5-phenylpyridine (CID 159251873) is 5-bromo-2-methylpyridine;ethyl 2-(5-phenyl-2-pyridinyl)acetate;2-methyl-5-phenylpyridine.
What is the SMILES notation for 5-bromo-2-methylpyridine;ethyl 2-(5-phenyl-2-pyridinyl)acetate;2-methyl-5-phenylpyridine?
The canonical SMILES for 5-bromo-2-methylpyridine;ethyl 2-(5-phenyl-2-pyridinyl)acetate;2-methyl-5-phenylpyridine is CCOC(=O)Cc1ccc(-c2ccccc2)cn1.Cc1ccc(-c2ccccc2)cn1.Cc1ccc(Br)cn1.
What is the InChIKey of 5-bromo-2-methylpyridine;ethyl 2-(5-phenyl-2-pyridinyl)acetate;2-methyl-5-phenylpyridine?
The InChIKey is KVJZEYHOEOUGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2.C12H11N.C6H6BrN/c1-2-18-15(17)10-14-9-8-13(11-16-14)12-6-4-3-5-7-12;1-10-7-8-12(9-13-10)11-5-3-2-4-6-11;1-5-2-3-6(7)4-8-5/h3-9,11H,2,10H2,1H3;2-9H,1H3;2-4H,1H3.
What are the key properties of 5-bromo-2-methylpyridine;ethyl 2-(5-phenyl-2-pyridinyl)acetate;2-methyl-5-phenylpyridine?
5-bromo-2-methylpyridine;ethyl 2-(5-phenyl-2-pyridinyl)acetate;2-methyl-5-phenylpyridine has a molecular weight of 582.54 g/mol, XLogP of 8.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methylpyridine;ethyl 2-(5-phenyl-2-pyridinyl)acetate;2-methyl-5-phenylpyridine is sourced from PubChem (CID 159251873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).