[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate

C17H15BrCl2N2O5 — CID 27988416

IUPAC[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2nc(C)c(Cl)cc2Cl)cc(OC)c1Br
InChIInChI=1S/C17H15BrCl2N2O5/c1-8-10(19)6-11(20)16(21-8)22-14(23)7-27-17(24)9-4-12(25-2)15(18)13(5-9)26-3/h4-6H,7H2,1-3H3,(H,21,22,23)
InChIKeyHYHBYUDKHNCPOA-UHFFFAOYSA-N
MW478.13 g/mol
LogP4.27
Rot. Bonds6

About [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate

[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate (PubChem CID 27988416) has the molecular formula C17H15BrCl2N2O5 and a molecular weight of 478.13 g/mol. Its IUPAC name is [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
PubChem CID27988416
Molecular FormulaC17H15BrCl2N2O5
Molecular Weight478.13 g/mol
Exact Mass475.95
IUPAC Name[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2nc(C)c(Cl)cc2Cl)cc(OC)c1Br
InChIInChI=1S/C17H15BrCl2N2O5/c1-8-10(19)6-11(20)16(21-8)22-14(23)7-27-17(24)9-4-12(25-2)15(18)13(5-9)26-3/h4-6H,7H2,1-3H3,(H,21,22,23)
InChIKeyHYHBYUDKHNCPOA-UHFFFAOYSA-N
XLogP4.27
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.13
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate with MolForge

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Related Compounds

[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969091
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678578
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789788
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386703
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 3952477
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 3944750
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 16522070
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988295
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 16540717
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 16522828
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate
CID 4642050
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate
CID 98406491

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate?
The IUPAC name of [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate (CID 27988416) is [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate.
What is the SMILES notation for [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate?
The canonical SMILES for [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate is COc1cc(C(=O)OCC(=O)Nc2nc(C)c(Cl)cc2Cl)cc(OC)c1Br.
What is the InChIKey of [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate?
The InChIKey is HYHBYUDKHNCPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrCl2N2O5/c1-8-10(19)6-11(20)16(21-8)22-14(23)7-27-17(24)9-4-12(25-2)15(18)13(5-9)26-3/h4-6H,7H2,1-3H3,(H,21,22,23).
What are the key properties of [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate?
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate has a molecular weight of 478.13 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate is sourced from PubChem (CID 27988416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).