methyl 4-[(5-bromo-4-methoxy-2-pyridinyl)amino]-4-oxobutanoate

C11H13BrN2O4 — CID 89443933

IUPACmethyl 4-[(5-bromo-4-methoxy-2-pyridinyl)amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cc(OC)c(Br)cn1
InChIInChI=1S/C11H13BrN2O4/c1-17-8-5-9(13-6-7(8)12)14-10(15)3-4-11(16)18-2/h5-6H,3-4H2,1-2H3,(H,13,14,15)
InChIKeyLUHWLMHCEGZIND-UHFFFAOYSA-N
MW317.14 g/mol
LogP1.74
Rot. Bonds5

About methyl 4-[(5-bromo-4-methoxy-2-pyridinyl)amino]-4-oxobutanoate

methyl 4-[(5-bromo-4-methoxy-2-pyridinyl)amino]-4-oxobutanoate (PubChem CID 89443933) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is methyl 4-[(5-bromo-4-methoxy-2-pyridinyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(5-bromo-4-methoxy-2-pyridinyl)amino]-4-oxobutanoate
PubChem CID89443933
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Namemethyl 4-[(5-bromo-4-methoxy-2-pyridinyl)amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cc(OC)c(Br)cn1
InChIInChI=1S/C11H13BrN2O4/c1-17-8-5-9(13-6-7(8)12)14-10(15)3-4-11(16)18-2/h5-6H,3-4H2,1-2H3,(H,13,14,15)
InChIKeyLUHWLMHCEGZIND-UHFFFAOYSA-N
XLogP1.74
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(5-bromo-4-methoxy-2-pyridinyl)amino]-4-oxobutanoate with MolForge

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Related Compounds

N-(5-bromo-4-methoxy-2-pyridinyl)-3-[(2S)-oxolan-2-yl]propanamide
CID 97328983
N-(5-bromo-4-methoxy-2-pyridinyl)-3-[(2R)-oxolan-2-yl]propanamide
CID 97328984
methyl 4-[(5-methyl-2-pyridinyl)amino]-4-oxobutanoate
CID 47150722
methyl 4-[(5-acetylpyrazin-2-yl)amino]-4-oxobutanoate
CID 89443941
N-(5-bromo-4-methoxy-2-pyridinyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 75394297
methyl 4-oxo-4-(pyrimidin-2-ylamino)butanoate
CID 110756659
1-(5-bromo-4-methoxy-2-pyridinyl)ethanone
CID 84693223
2-[[(5-bromo-4-methoxy-2-pyridinyl)amino]methyl]phenol
CID 75470151
N-(5-bromo-4-methyl-2-pyridinyl)-3,4,5-trimethoxybenzamide
CID 46307937
methyl 4-(5-fluoro-2-methoxyanilino)-4-oxobutanoate
CID 110776545
N-(5-bromo-4-methyl-2-pyridinyl)-4,4,4-trifluorobutanamide
CID 79730214
3-(3-bromo-4-methoxyphenyl)-N-(5-chloro-2-pyridinyl)propanamide
CID 43054897

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-bromo-4-methoxy-2-pyridinyl)amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[(5-bromo-4-methoxy-2-pyridinyl)amino]-4-oxobutanoate (CID 89443933) is methyl 4-[(5-bromo-4-methoxy-2-pyridinyl)amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(5-bromo-4-methoxy-2-pyridinyl)amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(5-bromo-4-methoxy-2-pyridinyl)amino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1cc(OC)c(Br)cn1.
What is the InChIKey of methyl 4-[(5-bromo-4-methoxy-2-pyridinyl)amino]-4-oxobutanoate?
The InChIKey is LUHWLMHCEGZIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4/c1-17-8-5-9(13-6-7(8)12)14-10(15)3-4-11(16)18-2/h5-6H,3-4H2,1-2H3,(H,13,14,15).
What are the key properties of methyl 4-[(5-bromo-4-methoxy-2-pyridinyl)amino]-4-oxobutanoate?
methyl 4-[(5-bromo-4-methoxy-2-pyridinyl)amino]-4-oxobutanoate has a molecular weight of 317.14 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-bromo-4-methoxy-2-pyridinyl)amino]-4-oxobutanoate is sourced from PubChem (CID 89443933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).