ethyl 2-[(4-bromo-2-pyridinyl)amino]-1,3-oxazole-5-carboxylate

C11H10BrN3O3 — CID 118237980

IUPACethyl 2-[(4-bromo-2-pyridinyl)amino]-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2cc(Br)ccn2)o1
InChIInChI=1S/C11H10BrN3O3/c1-2-17-10(16)8-6-14-11(18-8)15-9-5-7(12)3-4-13-9/h3-6H,2H2,1H3,(H,13,14,15)
InChIKeyXSAVUNZYENKZAU-UHFFFAOYSA-N
MW312.12 g/mol
LogP2.75
Rot. Bonds4

About ethyl 2-[(4-bromo-2-pyridinyl)amino]-1,3-oxazole-5-carboxylate

ethyl 2-[(4-bromo-2-pyridinyl)amino]-1,3-oxazole-5-carboxylate (PubChem CID 118237980) has the molecular formula C11H10BrN3O3 and a molecular weight of 312.12 g/mol. Its IUPAC name is ethyl 2-[(4-bromo-2-pyridinyl)amino]-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-bromo-2-pyridinyl)amino]-1,3-oxazole-5-carboxylate
PubChem CID118237980
Molecular FormulaC11H10BrN3O3
Molecular Weight312.12 g/mol
Exact Mass310.99
IUPAC Nameethyl 2-[(4-bromo-2-pyridinyl)amino]-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2cc(Br)ccn2)o1
InChIInChI=1S/C11H10BrN3O3/c1-2-17-10(16)8-6-14-11(18-8)15-9-5-7(12)3-4-13-9/h3-6H,2H2,1H3,(H,13,14,15)
InChIKeyXSAVUNZYENKZAU-UHFFFAOYSA-N
XLogP2.75
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromo-2-pyridinyl)amino]-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 2-[(4-bromo-2-pyridinyl)amino]-1,3-oxazole-5-carboxylate (CID 118237980) is ethyl 2-[(4-bromo-2-pyridinyl)amino]-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(4-bromo-2-pyridinyl)amino]-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(4-bromo-2-pyridinyl)amino]-1,3-oxazole-5-carboxylate is CCOC(=O)c1cnc(Nc2cc(Br)ccn2)o1.
What is the InChIKey of ethyl 2-[(4-bromo-2-pyridinyl)amino]-1,3-oxazole-5-carboxylate?
The InChIKey is XSAVUNZYENKZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O3/c1-2-17-10(16)8-6-14-11(18-8)15-9-5-7(12)3-4-13-9/h3-6H,2H2,1H3,(H,13,14,15).
What are the key properties of ethyl 2-[(4-bromo-2-pyridinyl)amino]-1,3-oxazole-5-carboxylate?
ethyl 2-[(4-bromo-2-pyridinyl)amino]-1,3-oxazole-5-carboxylate has a molecular weight of 312.12 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromo-2-pyridinyl)amino]-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 118237980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).