tert-butyl 4-bromo-2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]benzoate

C19H21BrN2O3 — CID 90303366

IUPACtert-butyl 4-bromo-2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]benzoate
SMILESCc1ccc(NC(=O)c2cc(Br)ccc2C(=O)OC(C)(C)C)nc1C
InChIInChI=1S/C19H21BrN2O3/c1-11-6-9-16(21-12(11)2)22-17(23)15-10-13(20)7-8-14(15)18(24)25-19(3,4)5/h6-10H,1-5H3,(H,21,22,23)
InChIKeyJJXKMOGOIFBCEG-UHFFFAOYSA-N
MW405.29 g/mol
LogP4.67
Rot. Bonds3

About tert-butyl 4-bromo-2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]benzoate

tert-butyl 4-bromo-2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]benzoate (PubChem CID 90303366) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is tert-butyl 4-bromo-2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-bromo-2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]benzoate
PubChem CID90303366
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC Nametert-butyl 4-bromo-2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]benzoate
SMILESCc1ccc(NC(=O)c2cc(Br)ccc2C(=O)OC(C)(C)C)nc1C
InChIInChI=1S/C19H21BrN2O3/c1-11-6-9-16(21-12(11)2)22-17(23)15-10-13(20)7-8-14(15)18(24)25-19(3,4)5/h6-10H,1-5H3,(H,21,22,23)
InChIKeyJJXKMOGOIFBCEG-UHFFFAOYSA-N
XLogP4.67
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-bromo-2-methylbenzoate;ethane
CID 144552555
2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-4,5-dimethylbenzoic acid
CID 118593260
tert-butyl 4,5-dichloro-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoate
CID 90303364
tert-butyl 5-bromo-2-sulfanylbenzoate
CID 174419688
tert-butyl 2-[(4,5-dimethylpyrimidin-2-yl)carbamoyl]-5-methylbenzoate
CID 118593217
4-bromo-N-(6-bromo-2-pyridinyl)-2-methylbenzamide
CID 43629940
tert-butyl 2-[(6-methyl-2-pyridinyl)carbamoyl]-5-propan-2-ylbenzoate
CID 90303373
tert-butyl 2-(5-bromo-2-methylanilino)-2-oxoacetate
CID 115141643
tert-butyl 2-(4-bromo-2-methylphenyl)benzoate
CID 67943866
N-(5-bromo-2-methylphenyl)-2,6-dimethylpyridine-3-carboxamide
CID 47308279
5-bromo-N-(4-tert-butylphenyl)-2-methylbenzamide
CID 65307677
5-bromo-2-methyl-N-(1-methylpyrazol-3-yl)benzamide
CID 65307280

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]benzoate?
The IUPAC name of tert-butyl 4-bromo-2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]benzoate (CID 90303366) is tert-butyl 4-bromo-2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]benzoate.
What is the SMILES notation for tert-butyl 4-bromo-2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]benzoate?
The canonical SMILES for tert-butyl 4-bromo-2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]benzoate is Cc1ccc(NC(=O)c2cc(Br)ccc2C(=O)OC(C)(C)C)nc1C.
What is the InChIKey of tert-butyl 4-bromo-2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]benzoate?
The InChIKey is JJXKMOGOIFBCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-11-6-9-16(21-12(11)2)22-17(23)15-10-13(20)7-8-14(15)18(24)25-19(3,4)5/h6-10H,1-5H3,(H,21,22,23).
What are the key properties of tert-butyl 4-bromo-2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]benzoate?
tert-butyl 4-bromo-2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]benzoate has a molecular weight of 405.29 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]benzoate is sourced from PubChem (CID 90303366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).