methyl 3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate

C13H18BrN3O3 — CID 62011505

IUPACmethyl 3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)CC(=O)Nc1ccc(Br)cn1
InChIInChI=1S/C13H18BrN3O3/c1-9(13(19)20-3)7-17(2)8-12(18)16-11-5-4-10(14)6-15-11/h4-6,9H,7-8H2,1-3H3,(H,15,16,18)
InChIKeyXSACKKZBXYIHRB-UHFFFAOYSA-N
MW344.21 g/mol
LogP1.52
Rot. Bonds6

About methyl 3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate

methyl 3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate (PubChem CID 62011505) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is methyl 3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate
PubChem CID62011505
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC Namemethyl 3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)CC(=O)Nc1ccc(Br)cn1
InChIInChI=1S/C13H18BrN3O3/c1-9(13(19)20-3)7-17(2)8-12(18)16-11-5-4-10(14)6-15-11/h4-6,9H,7-8H2,1-3H3,(H,15,16,18)
InChIKeyXSACKKZBXYIHRB-UHFFFAOYSA-N
XLogP1.52
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate with MolForge

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Related Compounds

N-(5-bromo-2-pyridinyl)-2-[methyl(3-methylbutyl)amino]acetamide
CID 47287887
N-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-N,2-dimethyl-3-(methylamino)propanamide
CID 119875001
N-(5-bromo-2-pyridinyl)-2-[(4-fluorophenyl)methyl-methylamino]acetamide
CID 51285623
2-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]-N-(5-bromo-2-pyridinyl)acetamide
CID 120903166
N-(5-bromo-2-pyridinyl)-2-[methyl(pyrimidin-2-yl)amino]acetamide
CID 84591088
methyl 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]-2-methylpropanoate
CID 60704441
2-amino-N-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-N,2-dimethylpropanamide
CID 119874977
N-(5-bromo-2-pyridinyl)-2-[2-hydroxyethyl(propan-2-yl)amino]acetamide
CID 62021912
methyl (2R)-3-[(5-bromopyrimidin-2-yl)-methylamino]-2-methylpropanoate
CID 97019810
N-(5-bromo-2-pyridinyl)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetamide
CID 38171990
4-amino-N-(5-bromo-2-pyridinyl)-3-methoxybutanamide
CID 103154268
methyl 2-methyl-3-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoate
CID 60704243

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate (CID 62011505) is methyl 3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)CC(=O)Nc1ccc(Br)cn1.
What is the InChIKey of methyl 3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate?
The InChIKey is XSACKKZBXYIHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3/c1-9(13(19)20-3)7-17(2)8-12(18)16-11-5-4-10(14)6-15-11/h4-6,9H,7-8H2,1-3H3,(H,15,16,18).
What are the key properties of methyl 3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate?
methyl 3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate has a molecular weight of 344.21 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate is sourced from PubChem (CID 62011505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).