ethyl 2-(5-bromo-2-pyridinyl)-6-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate

C21H18BrN3O4 — CID 134844682

IUPACethyl 2-(5-bromo-2-pyridinyl)-6-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(-c2cc(C(=O)OCC)cc(-c3ccc(Br)cn3)n2)c1
InChIInChI=1S/C21H18BrN3O4/c1-3-28-20(26)13-7-8-23-17(9-13)19-11-14(21(27)29-4-2)10-18(25-19)16-6-5-15(22)12-24-16/h5-12H,3-4H2,1-2H3
InChIKeyRNYYMPDWNINNGT-UHFFFAOYSA-N
MW456.30 g/mol
LogP4.32
Rot. Bonds6

About ethyl 2-(5-bromo-2-pyridinyl)-6-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate

ethyl 2-(5-bromo-2-pyridinyl)-6-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate (PubChem CID 134844682) has the molecular formula C21H18BrN3O4 and a molecular weight of 456.30 g/mol. Its IUPAC name is ethyl 2-(5-bromo-2-pyridinyl)-6-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-2-pyridinyl)-6-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate
PubChem CID134844682
Molecular FormulaC21H18BrN3O4
Molecular Weight456.30 g/mol
Exact Mass455.05
IUPAC Nameethyl 2-(5-bromo-2-pyridinyl)-6-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(-c2cc(C(=O)OCC)cc(-c3ccc(Br)cn3)n2)c1
InChIInChI=1S/C21H18BrN3O4/c1-3-28-20(26)13-7-8-23-17(9-13)19-11-14(21(27)29-4-2)10-18(25-19)16-6-5-15(22)12-24-16/h5-12H,3-4H2,1-2H3
InChIKeyRNYYMPDWNINNGT-UHFFFAOYSA-N
XLogP4.32
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.30
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4'-(Methoxycarbonyl)-[2,2'-bipyridine]-4-carboxylic acid
CID 25138011
4,4'-Dimethyl [2,2'-bipyridine]-4,4'-dicarboxylate
CID 326419
methyl 4'-(phenethylcarbamoyl)-[2,2'-bipyridine]-4-carboxylate (N4)
CID 121595845
Diethyl 2,6-dimethyl-2',4-bipyridine-3,5-dicarboxylate
CID 1070616
Diethyl [2,2'-bipyridine]-4,4'-dicarboxylate
CID 12088573
(3-Pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-bromobenzoate
CID 2999072
2,2':6',2''-Terpyridine-4'-carboxylic Acid
CID 2762749
Methyl 2,2':6',2''-Terpyridine-4'-carboxylate
CID 10589647
Diethyl [2,2'-Bipyridine]-5,5'-dicarboxylate
CID 12227215
Dimethyl 2,2'-Bipyridine-5,5'-dicarboxylate
CID 12970938
Trimethyl 2,2':6',2''-Terpyridine-4,4',4''-tricarboxylate
CID 66776557
Dimethyl [2,2'-bipyridine]-3,3'-dicarboxylate
CID 417467

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-2-pyridinyl)-6-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate?
The IUPAC name of ethyl 2-(5-bromo-2-pyridinyl)-6-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate (CID 134844682) is ethyl 2-(5-bromo-2-pyridinyl)-6-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-(5-bromo-2-pyridinyl)-6-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-(5-bromo-2-pyridinyl)-6-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate is CCOC(=O)c1ccnc(-c2cc(C(=O)OCC)cc(-c3ccc(Br)cn3)n2)c1.
What is the InChIKey of ethyl 2-(5-bromo-2-pyridinyl)-6-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate?
The InChIKey is RNYYMPDWNINNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O4/c1-3-28-20(26)13-7-8-23-17(9-13)19-11-14(21(27)29-4-2)10-18(25-19)16-6-5-15(22)12-24-16/h5-12H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(5-bromo-2-pyridinyl)-6-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate?
ethyl 2-(5-bromo-2-pyridinyl)-6-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate has a molecular weight of 456.30 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-2-pyridinyl)-6-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate is sourced from PubChem (CID 134844682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).