3,5-dibromo-2,6-bis(4-tert-butyl-1,3-oxazol-2-yl)-1H-pyridin-4-one

C19H21Br2N3O3 — CID 175846131

IUPAC3,5-dibromo-2,6-bis(4-tert-butyl-1,3-oxazol-2-yl)-1H-pyridin-4-one
SMILESCC(C)(C)c1coc(-c2[nH]c(-c3nc(C(C)(C)C)co3)c(Br)c(=O)c2Br)n1
InChIInChI=1S/C19H21Br2N3O3/c1-18(2,3)9-7-26-16(22-9)13-11(20)15(25)12(21)14(24-13)17-23-10(8-27-17)19(4,5)6/h7-8H,1-6H3,(H,24,25)
InChIKeyFSTVSKMKPUPXDC-UHFFFAOYSA-N
MW499.20 g/mol
LogP5.80
Rot. Bonds2

About 3,5-dibromo-2,6-bis(4-tert-butyl-1,3-oxazol-2-yl)-1H-pyridin-4-one

3,5-dibromo-2,6-bis(4-tert-butyl-1,3-oxazol-2-yl)-1H-pyridin-4-one (PubChem CID 175846131) has the molecular formula C19H21Br2N3O3 and a molecular weight of 499.20 g/mol. Its IUPAC name is 3,5-dibromo-2,6-bis(4-tert-butyl-1,3-oxazol-2-yl)-1H-pyridin-4-one.

Molecular Properties

Compound Name3,5-dibromo-2,6-bis(4-tert-butyl-1,3-oxazol-2-yl)-1H-pyridin-4-one
PubChem CID175846131
Molecular FormulaC19H21Br2N3O3
Molecular Weight499.20 g/mol
Exact Mass496.99
IUPAC Name3,5-dibromo-2,6-bis(4-tert-butyl-1,3-oxazol-2-yl)-1H-pyridin-4-one
SMILESCC(C)(C)c1coc(-c2[nH]c(-c3nc(C(C)(C)C)co3)c(Br)c(=O)c2Br)n1
InChIInChI=1S/C19H21Br2N3O3/c1-18(2,3)9-7-26-16(22-9)13-11(20)15(25)12(21)14(24-13)17-23-10(8-27-17)19(4,5)6/h7-8H,1-6H3,(H,24,25)
InChIKeyFSTVSKMKPUPXDC-UHFFFAOYSA-N
XLogP5.80
TPSA84.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.20
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2,6-bis(4-tert-butyl-1,3-oxazol-2-yl)-1H-pyridin-4-one?
The IUPAC name of 3,5-dibromo-2,6-bis(4-tert-butyl-1,3-oxazol-2-yl)-1H-pyridin-4-one (CID 175846131) is 3,5-dibromo-2,6-bis(4-tert-butyl-1,3-oxazol-2-yl)-1H-pyridin-4-one.
What is the SMILES notation for 3,5-dibromo-2,6-bis(4-tert-butyl-1,3-oxazol-2-yl)-1H-pyridin-4-one?
The canonical SMILES for 3,5-dibromo-2,6-bis(4-tert-butyl-1,3-oxazol-2-yl)-1H-pyridin-4-one is CC(C)(C)c1coc(-c2[nH]c(-c3nc(C(C)(C)C)co3)c(Br)c(=O)c2Br)n1.
What is the InChIKey of 3,5-dibromo-2,6-bis(4-tert-butyl-1,3-oxazol-2-yl)-1H-pyridin-4-one?
The InChIKey is FSTVSKMKPUPXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Br2N3O3/c1-18(2,3)9-7-26-16(22-9)13-11(20)15(25)12(21)14(24-13)17-23-10(8-27-17)19(4,5)6/h7-8H,1-6H3,(H,24,25).
What are the key properties of 3,5-dibromo-2,6-bis(4-tert-butyl-1,3-oxazol-2-yl)-1H-pyridin-4-one?
3,5-dibromo-2,6-bis(4-tert-butyl-1,3-oxazol-2-yl)-1H-pyridin-4-one has a molecular weight of 499.20 g/mol, XLogP of 5.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2,6-bis(4-tert-butyl-1,3-oxazol-2-yl)-1H-pyridin-4-one is sourced from PubChem (CID 175846131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).