ethyl 3-[(6-bromo-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoate

C19H21BrN2O4 — CID 88924989

IUPACethyl 3-[(6-bromo-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)c1ccc(OC)c(Br)n1)c1ccccc1C
InChIInChI=1S/C19H21BrN2O4/c1-4-26-17(23)11-15(13-8-6-5-7-12(13)2)22-19(24)14-9-10-16(25-3)18(20)21-14/h5-10,15H,4,11H2,1-3H3,(H,22,24)
InChIKeyIUPXWYXLLWLCMG-UHFFFAOYSA-N
MW421.29 g/mol
LogP3.59
Rot. Bonds7

About ethyl 3-[(6-bromo-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoate

ethyl 3-[(6-bromo-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoate (PubChem CID 88924989) has the molecular formula C19H21BrN2O4 and a molecular weight of 421.29 g/mol. Its IUPAC name is ethyl 3-[(6-bromo-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[(6-bromo-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoate
PubChem CID88924989
Molecular FormulaC19H21BrN2O4
Molecular Weight421.29 g/mol
Exact Mass420.07
IUPAC Nameethyl 3-[(6-bromo-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)c1ccc(OC)c(Br)n1)c1ccccc1C
InChIInChI=1S/C19H21BrN2O4/c1-4-26-17(23)11-15(13-8-6-5-7-12(13)2)22-19(24)14-9-10-16(25-3)18(20)21-14/h5-10,15H,4,11H2,1-3H3,(H,22,24)
InChIKeyIUPXWYXLLWLCMG-UHFFFAOYSA-N
XLogP3.59
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(6-bromo-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoate?
The IUPAC name of ethyl 3-[(6-bromo-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoate (CID 88924989) is ethyl 3-[(6-bromo-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoate.
What is the SMILES notation for ethyl 3-[(6-bromo-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoate?
The canonical SMILES for ethyl 3-[(6-bromo-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoate is CCOC(=O)CC(NC(=O)c1ccc(OC)c(Br)n1)c1ccccc1C.
What is the InChIKey of ethyl 3-[(6-bromo-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoate?
The InChIKey is IUPXWYXLLWLCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O4/c1-4-26-17(23)11-15(13-8-6-5-7-12(13)2)22-19(24)14-9-10-16(25-3)18(20)21-14/h5-10,15H,4,11H2,1-3H3,(H,22,24).
What are the key properties of ethyl 3-[(6-bromo-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoate?
ethyl 3-[(6-bromo-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoate has a molecular weight of 421.29 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(6-bromo-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoate is sourced from PubChem (CID 88924989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).