ethyl 5-bromo-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate

C19H21BrN4O3 — CID 24751572

IUPACethyl 5-bromo-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Br)c1
InChIInChI=1S/C19H21BrN4O3/c1-2-27-18(25)14-12-16(20)17(21-13-14)23-8-10-24(11-9-23)19(26)22-15-6-4-3-5-7-15/h3-7,12-13H,2,8-11H2,1H3,(H,22,26)
InChIKeyGRZXLXQVIXOIEI-UHFFFAOYSA-N
MW433.31 g/mol
LogP3.37
Rot. Bonds4

About ethyl 5-bromo-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate

ethyl 5-bromo-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 24751572) has the molecular formula C19H21BrN4O3 and a molecular weight of 433.31 g/mol. Its IUPAC name is ethyl 5-bromo-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate
PubChem CID24751572
Molecular FormulaC19H21BrN4O3
Molecular Weight433.31 g/mol
Exact Mass432.08
IUPAC Nameethyl 5-bromo-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Br)c1
InChIInChI=1S/C19H21BrN4O3/c1-2-27-18(25)14-12-16(20)17(21-13-14)23-8-10-24(11-9-23)19(26)22-15-6-4-3-5-7-15/h3-7,12-13H,2,8-11H2,1H3,(H,22,26)
InChIKeyGRZXLXQVIXOIEI-UHFFFAOYSA-N
XLogP3.37
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.31
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-bromo-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Morniflumate
CID 72106
Methyl 5-bromo-2-[4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate
CID 60156214
Methyl 6-(4-phenylpiperazin-1-yl)pyridine-3-carboxylate
CID 1483244
Nevirapin 2,4-Disubstituted deriv. 12b
CID 464563
Ethyl 2,6-dimethyl-5-[(4-methylpyridin-2-yl)carbamoylamino]pyridine-3-carboxylate
CID 2341879
[2-Oxo-2-(prop-2-enylamino)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
CID 2544910
Allyl 6-(4-phenylpiperazino)nicotinate
CID 3609289
Methyl 2-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
CID 15988226
Ethyl 5-cyano-6-[4-(phenylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
CID 2746549
(S)-benzyl 4-(5-(2-aminophenylcarbamoyl)pyridin-2-yl)-2-methylpiperazine-1-carboxylate
CID 16066811
(R)-benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2-methylpiperazine-1-carboxylate
CID 16662634
(2S,5R)-benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 16662687

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-bromo-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate (CID 24751572) is ethyl 5-bromo-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Br)c1.
What is the InChIKey of ethyl 5-bromo-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is GRZXLXQVIXOIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O3/c1-2-27-18(25)14-12-16(20)17(21-13-14)23-8-10-24(11-9-23)19(26)22-15-6-4-3-5-7-15/h3-7,12-13H,2,8-11H2,1H3,(H,22,26).
What are the key properties of ethyl 5-bromo-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-bromo-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 433.31 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 24751572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).