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

C20H19BrN2O2S — CID 44528563

IUPAC3-bromo-2,6-dimethyl-5-[4-(2-pyridin-4-ylsulfanylethoxy)phenyl]-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(-c2ccc(OCCSc3ccncc3)cc2)c(=O)c1Br
InChIInChI=1S/C20H19BrN2O2S/c1-13-18(20(24)19(21)14(2)23-13)15-3-5-16(6-4-15)25-11-12-26-17-7-9-22-10-8-17/h3-10H,11-12H2,1-2H3,(H,23,24)
InChIKeyFRTUUDXQFKCIRK-UHFFFAOYSA-N
MW431.36 g/mol
LogP4.99
Rot. Bonds6

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

3-bromo-2,6-dimethyl-5-[4-(2-pyridin-4-ylsulfanylethoxy)phenyl]-1H-pyridin-4-one (PubChem CID 44528563) has the molecular formula C20H19BrN2O2S and a molecular weight of 431.36 g/mol. Its IUPAC name is 3-bromo-2,6-dimethyl-5-[4-(2-pyridin-4-ylsulfanylethoxy)phenyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name3-bromo-2,6-dimethyl-5-[4-(2-pyridin-4-ylsulfanylethoxy)phenyl]-1H-pyridin-4-one
PubChem CID44528563
Molecular FormulaC20H19BrN2O2S
Molecular Weight431.36 g/mol
Exact Mass430.04
IUPAC Name3-bromo-2,6-dimethyl-5-[4-(2-pyridin-4-ylsulfanylethoxy)phenyl]-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(-c2ccc(OCCSc3ccncc3)cc2)c(=O)c1Br
InChIInChI=1S/C20H19BrN2O2S/c1-13-18(20(24)19(21)14(2)23-13)15-3-5-16(6-4-15)25-11-12-26-17-7-9-22-10-8-17/h3-10H,11-12H2,1-2H3,(H,23,24)
InChIKeyFRTUUDXQFKCIRK-UHFFFAOYSA-N
XLogP4.99
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 54.99
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-(2-pyridin-4-ylsulfanylethoxy)phenyl]-1H-pyridin-4-one?
The IUPAC name of 3-bromo-2,6-dimethyl-5-[4-(2-pyridin-4-ylsulfanylethoxy)phenyl]-1H-pyridin-4-one (CID 44528563) is 3-bromo-2,6-dimethyl-5-[4-(2-pyridin-4-ylsulfanylethoxy)phenyl]-1H-pyridin-4-one.
What is the SMILES notation for 3-bromo-2,6-dimethyl-5-[4-(2-pyridin-4-ylsulfanylethoxy)phenyl]-1H-pyridin-4-one?
The canonical SMILES for 3-bromo-2,6-dimethyl-5-[4-(2-pyridin-4-ylsulfanylethoxy)phenyl]-1H-pyridin-4-one is Cc1[nH]c(C)c(-c2ccc(OCCSc3ccncc3)cc2)c(=O)c1Br.
What is the InChIKey of 3-bromo-2,6-dimethyl-5-[4-(2-pyridin-4-ylsulfanylethoxy)phenyl]-1H-pyridin-4-one?
The InChIKey is FRTUUDXQFKCIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O2S/c1-13-18(20(24)19(21)14(2)23-13)15-3-5-16(6-4-15)25-11-12-26-17-7-9-22-10-8-17/h3-10H,11-12H2,1-2H3,(H,23,24).
What are the key properties of 3-bromo-2,6-dimethyl-5-[4-(2-pyridin-4-ylsulfanylethoxy)phenyl]-1H-pyridin-4-one?
3-bromo-2,6-dimethyl-5-[4-(2-pyridin-4-ylsulfanylethoxy)phenyl]-1H-pyridin-4-one has a molecular weight of 431.36 g/mol, XLogP of 4.99, 6 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-(2-pyridin-4-ylsulfanylethoxy)phenyl]-1H-pyridin-4-one is sourced from PubChem (CID 44528563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).