methyl 3-[(1-benzyl-3-oxo-2,4-dihydropyridin-5-yl)amino]-2-bromobenzoate

C20H19BrN2O3 — CID 91069564

IUPACmethyl 3-[(1-benzyl-3-oxo-2,4-dihydropyridin-5-yl)amino]-2-bromobenzoate
SMILESCOC(=O)c1cccc(NC2=CN(Cc3ccccc3)CC(=O)C2)c1Br
InChIInChI=1S/C20H19BrN2O3/c1-26-20(25)17-8-5-9-18(19(17)21)22-15-10-16(24)13-23(12-15)11-14-6-3-2-4-7-14/h2-9,12,22H,10-11,13H2,1H3
InChIKeyMRDUBYKNOQECSE-UHFFFAOYSA-N
MW415.29 g/mol
LogP3.96
Rot. Bonds5

About methyl 3-[(1-benzyl-3-oxo-2,4-dihydropyridin-5-yl)amino]-2-bromobenzoate

methyl 3-[(1-benzyl-3-oxo-2,4-dihydropyridin-5-yl)amino]-2-bromobenzoate (PubChem CID 91069564) has the molecular formula C20H19BrN2O3 and a molecular weight of 415.29 g/mol. Its IUPAC name is methyl 3-[(1-benzyl-3-oxo-2,4-dihydropyridin-5-yl)amino]-2-bromobenzoate.

Molecular Properties

Compound Namemethyl 3-[(1-benzyl-3-oxo-2,4-dihydropyridin-5-yl)amino]-2-bromobenzoate
PubChem CID91069564
Molecular FormulaC20H19BrN2O3
Molecular Weight415.29 g/mol
Exact Mass414.06
IUPAC Namemethyl 3-[(1-benzyl-3-oxo-2,4-dihydropyridin-5-yl)amino]-2-bromobenzoate
SMILESCOC(=O)c1cccc(NC2=CN(Cc3ccccc3)CC(=O)C2)c1Br
InChIInChI=1S/C20H19BrN2O3/c1-26-20(25)17-8-5-9-18(19(17)21)22-15-10-16(24)13-23(12-15)11-14-6-3-2-4-7-14/h2-9,12,22H,10-11,13H2,1H3
InChIKeyMRDUBYKNOQECSE-UHFFFAOYSA-N
XLogP3.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 12699360
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methyl 1-benzyl-5-bromo-2-oxopyridine-3-carboxylate
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methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 59740832
methyl 1-benzyl-5-(2-methoxy-2-oxoethyl)-2H-pyridine-3-carboxylate
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methyl 2-[(1-benzyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzoate
CID 108876461
methyl 2-bromo-3-[[6-(4-chlorophenyl)-3-oxocyclohexen-1-yl]amino]benzoate
CID 22738688
methyl 2-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate
CID 4736005
methyl 2-[(6-benzyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl)amino]benzoate
CID 46359773
methyl 2-[[1-[(4-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate
CID 43919896
methyl 2-[[(3S)-1-benzylpiperidine-3-carbonyl]amino]benzoate
CID 93490753
methyl 1-benzyl-3-bromo-7-oxo-4H-azepine-6-carboxylate
CID 102599803

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-benzyl-3-oxo-2,4-dihydropyridin-5-yl)amino]-2-bromobenzoate?
The IUPAC name of methyl 3-[(1-benzyl-3-oxo-2,4-dihydropyridin-5-yl)amino]-2-bromobenzoate (CID 91069564) is methyl 3-[(1-benzyl-3-oxo-2,4-dihydropyridin-5-yl)amino]-2-bromobenzoate.
What is the SMILES notation for methyl 3-[(1-benzyl-3-oxo-2,4-dihydropyridin-5-yl)amino]-2-bromobenzoate?
The canonical SMILES for methyl 3-[(1-benzyl-3-oxo-2,4-dihydropyridin-5-yl)amino]-2-bromobenzoate is COC(=O)c1cccc(NC2=CN(Cc3ccccc3)CC(=O)C2)c1Br.
What is the InChIKey of methyl 3-[(1-benzyl-3-oxo-2,4-dihydropyridin-5-yl)amino]-2-bromobenzoate?
The InChIKey is MRDUBYKNOQECSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O3/c1-26-20(25)17-8-5-9-18(19(17)21)22-15-10-16(24)13-23(12-15)11-14-6-3-2-4-7-14/h2-9,12,22H,10-11,13H2,1H3.
What are the key properties of methyl 3-[(1-benzyl-3-oxo-2,4-dihydropyridin-5-yl)amino]-2-bromobenzoate?
methyl 3-[(1-benzyl-3-oxo-2,4-dihydropyridin-5-yl)amino]-2-bromobenzoate has a molecular weight of 415.29 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-benzyl-3-oxo-2,4-dihydropyridin-5-yl)amino]-2-bromobenzoate is sourced from PubChem (CID 91069564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).