ethyl 5-[(4-bromophenyl)carbamoylamino]-2,6-dimethylpyridine-3-carboxylate

C17H18BrN3O3 — CID 2139911

IUPACethyl 5-[(4-bromophenyl)carbamoylamino]-2,6-dimethylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)Nc2ccc(Br)cc2)c(C)nc1C
InChIInChI=1S/C17H18BrN3O3/c1-4-24-16(22)14-9-15(11(3)19-10(14)2)21-17(23)20-13-7-5-12(18)6-8-13/h5-9H,4H2,1-3H3,(H2,20,21,23)
InChIKeyLLNWIQFHEDBDOS-UHFFFAOYSA-N
MW392.25 g/mol
LogP4.28
Rot. Bonds4

About ethyl 5-[(4-bromophenyl)carbamoylamino]-2,6-dimethylpyridine-3-carboxylate

ethyl 5-[(4-bromophenyl)carbamoylamino]-2,6-dimethylpyridine-3-carboxylate (PubChem CID 2139911) has the molecular formula C17H18BrN3O3 and a molecular weight of 392.25 g/mol. Its IUPAC name is ethyl 5-[(4-bromophenyl)carbamoylamino]-2,6-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-bromophenyl)carbamoylamino]-2,6-dimethylpyridine-3-carboxylate
PubChem CID2139911
Molecular FormulaC17H18BrN3O3
Molecular Weight392.25 g/mol
Exact Mass391.05
IUPAC Nameethyl 5-[(4-bromophenyl)carbamoylamino]-2,6-dimethylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)Nc2ccc(Br)cc2)c(C)nc1C
InChIInChI=1S/C17H18BrN3O3/c1-4-24-16(22)14-9-15(11(3)19-10(14)2)21-17(23)20-13-7-5-12(18)6-8-13/h5-9H,4H2,1-3H3,(H2,20,21,23)
InChIKeyLLNWIQFHEDBDOS-UHFFFAOYSA-N
XLogP4.28
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-bromophenyl)carbamoylamino]-2,6-dimethylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-[(4-bromophenyl)carbamoylamino]-2,6-dimethylpyridine-3-carboxylate (CID 2139911) is ethyl 5-[(4-bromophenyl)carbamoylamino]-2,6-dimethylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4-bromophenyl)carbamoylamino]-2,6-dimethylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[(4-bromophenyl)carbamoylamino]-2,6-dimethylpyridine-3-carboxylate is CCOC(=O)c1cc(NC(=O)Nc2ccc(Br)cc2)c(C)nc1C.
What is the InChIKey of ethyl 5-[(4-bromophenyl)carbamoylamino]-2,6-dimethylpyridine-3-carboxylate?
The InChIKey is LLNWIQFHEDBDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O3/c1-4-24-16(22)14-9-15(11(3)19-10(14)2)21-17(23)20-13-7-5-12(18)6-8-13/h5-9H,4H2,1-3H3,(H2,20,21,23).
What are the key properties of ethyl 5-[(4-bromophenyl)carbamoylamino]-2,6-dimethylpyridine-3-carboxylate?
ethyl 5-[(4-bromophenyl)carbamoylamino]-2,6-dimethylpyridine-3-carboxylate has a molecular weight of 392.25 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-bromophenyl)carbamoylamino]-2,6-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 2139911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).