[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate

C19H21BrN4O3 — CID 46601290

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2CCCCN2c2ncccn2)c(Br)c1
InChIInChI=1S/C19H21BrN4O3/c1-13-6-7-15(14(20)11-13)23-17(25)12-27-18(26)16-5-2-3-10-24(16)19-21-8-4-9-22-19/h4,6-9,11,16H,2-3,5,10,12H2,1H3,(H,23,25)
InChIKeyVUKVWBYCNTXFON-UHFFFAOYSA-N
MW433.31 g/mol
LogP3.09
Rot. Bonds5

About [2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate (PubChem CID 46601290) has the molecular formula C19H21BrN4O3 and a molecular weight of 433.31 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
PubChem CID46601290
Molecular FormulaC19H21BrN4O3
Molecular Weight433.31 g/mol
Exact Mass432.08
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2CCCCN2c2ncccn2)c(Br)c1
InChIInChI=1S/C19H21BrN4O3/c1-13-6-7-15(14(20)11-13)23-17(25)12-27-18(26)16-5-2-3-10-24(16)19-21-8-4-9-22-19/h4,6-9,11,16H,2-3,5,10,12H2,1H3,(H,23,25)
InChIKeyVUKVWBYCNTXFON-UHFFFAOYSA-N
XLogP3.09
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-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

[2-(3,5-difluoroanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 55601869
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 55601875
[2-(5-methylthiophen-2-yl)-2-oxoethyl] (2R)-1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 38483346
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 55601871
[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 55601846
[2-(2,4-dimethylanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2495268
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 55601907
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 2391827
N-(2-bromo-4-methylphenyl)-2-pyridin-3-yloxyacetamide
CID 110862951
2-[2-(1-aminoethyl)piperidin-1-yl]-N-(2-bromo-4-methylphenyl)acetamide
CID 63255859
[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] (2R)-1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 38485472
4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 42964074

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate (CID 46601290) is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate is Cc1ccc(NC(=O)COC(=O)C2CCCCN2c2ncccn2)c(Br)c1.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate?
The InChIKey is VUKVWBYCNTXFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O3/c1-13-6-7-15(14(20)11-13)23-17(25)12-27-18(26)16-5-2-3-10-24(16)19-21-8-4-9-22-19/h4,6-9,11,16H,2-3,5,10,12H2,1H3,(H,23,25).
What are the key properties of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate?
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate has a molecular weight of 433.31 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate is sourced from PubChem (CID 46601290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).