4,6-dibromo-7-ethyl-2-pyridin-4-yl-1,3-benzoxazol-5-amine

C14H11Br2N3O — CID 91673533

IUPAC4,6-dibromo-7-ethyl-2-pyridin-4-yl-1,3-benzoxazol-5-amine
SMILESCCc1c(Br)c(N)c(Br)c2nc(-c3ccncc3)oc12
InChIInChI=1S/C14H11Br2N3O/c1-2-8-9(15)11(17)10(16)12-13(8)20-14(19-12)7-3-5-18-6-4-7/h3-6H,2,17H2,1H3
InChIKeyPSEPHAUMYXDXRY-UHFFFAOYSA-N
MW397.07 g/mol
LogP4.56
Rot. Bonds2

About 4,6-dibromo-7-ethyl-2-pyridin-4-yl-1,3-benzoxazol-5-amine

4,6-dibromo-7-ethyl-2-pyridin-4-yl-1,3-benzoxazol-5-amine (PubChem CID 91673533) has the molecular formula C14H11Br2N3O and a molecular weight of 397.07 g/mol. Its IUPAC name is 4,6-dibromo-7-ethyl-2-pyridin-4-yl-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name4,6-dibromo-7-ethyl-2-pyridin-4-yl-1,3-benzoxazol-5-amine
PubChem CID91673533
Molecular FormulaC14H11Br2N3O
Molecular Weight397.07 g/mol
Exact Mass394.93
IUPAC Name4,6-dibromo-7-ethyl-2-pyridin-4-yl-1,3-benzoxazol-5-amine
SMILESCCc1c(Br)c(N)c(Br)c2nc(-c3ccncc3)oc12
InChIInChI=1S/C14H11Br2N3O/c1-2-8-9(15)11(17)10(16)12-13(8)20-14(19-12)7-3-5-18-6-4-7/h3-6H,2,17H2,1H3
InChIKeyPSEPHAUMYXDXRY-UHFFFAOYSA-N
XLogP4.56
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.07
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dibromo-7-ethyl-2-pyridin-4-yl-1,3-benzoxazol-5-amine?
The IUPAC name of 4,6-dibromo-7-ethyl-2-pyridin-4-yl-1,3-benzoxazol-5-amine (CID 91673533) is 4,6-dibromo-7-ethyl-2-pyridin-4-yl-1,3-benzoxazol-5-amine.
What is the SMILES notation for 4,6-dibromo-7-ethyl-2-pyridin-4-yl-1,3-benzoxazol-5-amine?
The canonical SMILES for 4,6-dibromo-7-ethyl-2-pyridin-4-yl-1,3-benzoxazol-5-amine is CCc1c(Br)c(N)c(Br)c2nc(-c3ccncc3)oc12.
What is the InChIKey of 4,6-dibromo-7-ethyl-2-pyridin-4-yl-1,3-benzoxazol-5-amine?
The InChIKey is PSEPHAUMYXDXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2N3O/c1-2-8-9(15)11(17)10(16)12-13(8)20-14(19-12)7-3-5-18-6-4-7/h3-6H,2,17H2,1H3.
What are the key properties of 4,6-dibromo-7-ethyl-2-pyridin-4-yl-1,3-benzoxazol-5-amine?
4,6-dibromo-7-ethyl-2-pyridin-4-yl-1,3-benzoxazol-5-amine has a molecular weight of 397.07 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dibromo-7-ethyl-2-pyridin-4-yl-1,3-benzoxazol-5-amine is sourced from PubChem (CID 91673533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).