ethyl 6-(4-bromoanilino)-5-phenylpyridine-2-carboxylate

C20H17BrN2O2 — CID 14003687

IUPACethyl 6-(4-bromoanilino)-5-phenylpyridine-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccccc2)c(Nc2ccc(Br)cc2)n1
InChIInChI=1S/C20H17BrN2O2/c1-2-25-20(24)18-13-12-17(14-6-4-3-5-7-14)19(23-18)22-16-10-8-15(21)9-11-16/h3-13H,2H2,1H3,(H,22,23)
InChIKeyMMLGQGBSRCXEGK-UHFFFAOYSA-N
MW397.27 g/mol
LogP5.43
Rot. Bonds5

About ethyl 6-(4-bromoanilino)-5-phenylpyridine-2-carboxylate

ethyl 6-(4-bromoanilino)-5-phenylpyridine-2-carboxylate (PubChem CID 14003687) has the molecular formula C20H17BrN2O2 and a molecular weight of 397.27 g/mol. Its IUPAC name is ethyl 6-(4-bromoanilino)-5-phenylpyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-bromoanilino)-5-phenylpyridine-2-carboxylate
PubChem CID14003687
Molecular FormulaC20H17BrN2O2
Molecular Weight397.27 g/mol
Exact Mass396.05
IUPAC Nameethyl 6-(4-bromoanilino)-5-phenylpyridine-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccccc2)c(Nc2ccc(Br)cc2)n1
InChIInChI=1S/C20H17BrN2O2/c1-2-25-20(24)18-13-12-17(14-6-4-3-5-7-14)19(23-18)22-16-10-8-15(21)9-11-16/h3-13H,2H2,1H3,(H,22,23)
InChIKeyMMLGQGBSRCXEGK-UHFFFAOYSA-N
XLogP5.43
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.27
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-bromo-6-(4-methylanilino)-2-phenylpyrimidine-5-carboxylate
CID 101042049
ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate
CID 58180803
ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate
CID 161068399
ethyl 6-[(4-bromophenyl)methyl]-5-(2-chlorophenyl)pyridine-2-carboxylate
CID 25194879
ethyl 5-(4-methylanilino)pyridine-2-carboxylate
CID 155674301
ethyl 4-(4-methoxyanilino)-2-phenylpyrimidine-5-carboxylate
CID 756815
ethane;ethyl 2-amino-4-anilino-6-methylpyrimidine-5-carboxylate
CID 144539371
ethyl 2-anilino-1,3-thiazole-4-carboxylate
CID 15053537
ethyl 6-bromopyridine-2-carboxylate
CID 2758810
diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate
CID 135018432
ethyl 6-methyl-5-(phenylcarbamoyl)pyridine-2-carboxylate
CID 71763067
ethyl 4-anilino-2-chloro-6-methylpyrimidine-5-carboxylate
CID 89416676

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-bromoanilino)-5-phenylpyridine-2-carboxylate?
The IUPAC name of ethyl 6-(4-bromoanilino)-5-phenylpyridine-2-carboxylate (CID 14003687) is ethyl 6-(4-bromoanilino)-5-phenylpyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-(4-bromoanilino)-5-phenylpyridine-2-carboxylate?
The canonical SMILES for ethyl 6-(4-bromoanilino)-5-phenylpyridine-2-carboxylate is CCOC(=O)c1ccc(-c2ccccc2)c(Nc2ccc(Br)cc2)n1.
What is the InChIKey of ethyl 6-(4-bromoanilino)-5-phenylpyridine-2-carboxylate?
The InChIKey is MMLGQGBSRCXEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O2/c1-2-25-20(24)18-13-12-17(14-6-4-3-5-7-14)19(23-18)22-16-10-8-15(21)9-11-16/h3-13H,2H2,1H3,(H,22,23).
What are the key properties of ethyl 6-(4-bromoanilino)-5-phenylpyridine-2-carboxylate?
ethyl 6-(4-bromoanilino)-5-phenylpyridine-2-carboxylate has a molecular weight of 397.27 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-bromoanilino)-5-phenylpyridine-2-carboxylate is sourced from PubChem (CID 14003687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).