3-bromo-2,6-dimethyl-5-[4-(4-pyridin-4-ylsulfanylbutoxy)phenyl]-1H-pyridin-4-one

C22H23BrN2O2S — CID 44528606

IUPAC3-bromo-2,6-dimethyl-5-[4-(4-pyridin-4-ylsulfanylbutoxy)phenyl]-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(-c2ccc(OCCCCSc3ccncc3)cc2)c(=O)c1Br
InChIInChI=1S/C22H23BrN2O2S/c1-15-20(22(26)21(23)16(2)25-15)17-5-7-18(8-6-17)27-13-3-4-14-28-19-9-11-24-12-10-19/h5-12H,3-4,13-14H2,1-2H3,(H,25,26)
InChIKeyQNCURNRSVDUFIQ-UHFFFAOYSA-N
MW459.41 g/mol
LogP5.77
Rot. Bonds8

About 3-bromo-2,6-dimethyl-5-[4-(4-pyridin-4-ylsulfanylbutoxy)phenyl]-1H-pyridin-4-one

3-bromo-2,6-dimethyl-5-[4-(4-pyridin-4-ylsulfanylbutoxy)phenyl]-1H-pyridin-4-one (PubChem CID 44528606) has the molecular formula C22H23BrN2O2S and a molecular weight of 459.41 g/mol. Its IUPAC name is 3-bromo-2,6-dimethyl-5-[4-(4-pyridin-4-ylsulfanylbutoxy)phenyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name3-bromo-2,6-dimethyl-5-[4-(4-pyridin-4-ylsulfanylbutoxy)phenyl]-1H-pyridin-4-one
PubChem CID44528606
Molecular FormulaC22H23BrN2O2S
Molecular Weight459.41 g/mol
Exact Mass458.07
IUPAC Name3-bromo-2,6-dimethyl-5-[4-(4-pyridin-4-ylsulfanylbutoxy)phenyl]-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(-c2ccc(OCCCCSc3ccncc3)cc2)c(=O)c1Br
InChIInChI=1S/C22H23BrN2O2S/c1-15-20(22(26)21(23)16(2)25-15)17-5-7-18(8-6-17)27-13-3-4-14-28-19-9-11-24-12-10-19/h5-12H,3-4,13-14H2,1-2H3,(H,25,26)
InChIKeyQNCURNRSVDUFIQ-UHFFFAOYSA-N
XLogP5.77
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.41
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,6-dimethyl-5-[4-(4-pyridin-4-ylsulfanylbutoxy)phenyl]-1H-pyridin-4-one?
The IUPAC name of 3-bromo-2,6-dimethyl-5-[4-(4-pyridin-4-ylsulfanylbutoxy)phenyl]-1H-pyridin-4-one (CID 44528606) is 3-bromo-2,6-dimethyl-5-[4-(4-pyridin-4-ylsulfanylbutoxy)phenyl]-1H-pyridin-4-one.
What is the SMILES notation for 3-bromo-2,6-dimethyl-5-[4-(4-pyridin-4-ylsulfanylbutoxy)phenyl]-1H-pyridin-4-one?
The canonical SMILES for 3-bromo-2,6-dimethyl-5-[4-(4-pyridin-4-ylsulfanylbutoxy)phenyl]-1H-pyridin-4-one is Cc1[nH]c(C)c(-c2ccc(OCCCCSc3ccncc3)cc2)c(=O)c1Br.
What is the InChIKey of 3-bromo-2,6-dimethyl-5-[4-(4-pyridin-4-ylsulfanylbutoxy)phenyl]-1H-pyridin-4-one?
The InChIKey is QNCURNRSVDUFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O2S/c1-15-20(22(26)21(23)16(2)25-15)17-5-7-18(8-6-17)27-13-3-4-14-28-19-9-11-24-12-10-19/h5-12H,3-4,13-14H2,1-2H3,(H,25,26).
What are the key properties of 3-bromo-2,6-dimethyl-5-[4-(4-pyridin-4-ylsulfanylbutoxy)phenyl]-1H-pyridin-4-one?
3-bromo-2,6-dimethyl-5-[4-(4-pyridin-4-ylsulfanylbutoxy)phenyl]-1H-pyridin-4-one has a molecular weight of 459.41 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,6-dimethyl-5-[4-(4-pyridin-4-ylsulfanylbutoxy)phenyl]-1H-pyridin-4-one is sourced from PubChem (CID 44528606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).