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

C21H22BrClN2O2 — CID 44529223

IUPAC3-bromo-2,6-dimethyl-5-[4-(3-pyridin-2-ylpropoxy)phenyl]-1H-pyridin-4-one;hydrochloride
SMILESCc1[nH]c(C)c(-c2ccc(OCCCc3ccccn3)cc2)c(=O)c1Br.Cl
InChIInChI=1S/C21H21BrN2O2.ClH/c1-14-19(21(25)20(22)15(2)24-14)16-8-10-18(11-9-16)26-13-5-7-17-6-3-4-12-23-17;/h3-4,6,8-12H,5,7,13H2,1-2H3,(H,24,25);1H
InChIKeyHRGXMJDKZUMNFU-UHFFFAOYSA-N
MW449.78 g/mol
LogP5.25
Rot. Bonds6

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

3-bromo-2,6-dimethyl-5-[4-(3-pyridin-2-ylpropoxy)phenyl]-1H-pyridin-4-one;hydrochloride (PubChem CID 44529223) has the molecular formula C21H22BrClN2O2 and a molecular weight of 449.78 g/mol. Its IUPAC name is 3-bromo-2,6-dimethyl-5-[4-(3-pyridin-2-ylpropoxy)phenyl]-1H-pyridin-4-one;hydrochloride.

Molecular Properties

Compound Name3-bromo-2,6-dimethyl-5-[4-(3-pyridin-2-ylpropoxy)phenyl]-1H-pyridin-4-one;hydrochloride
PubChem CID44529223
Molecular FormulaC21H22BrClN2O2
Molecular Weight449.78 g/mol
Exact Mass448.06
IUPAC Name3-bromo-2,6-dimethyl-5-[4-(3-pyridin-2-ylpropoxy)phenyl]-1H-pyridin-4-one;hydrochloride
SMILESCc1[nH]c(C)c(-c2ccc(OCCCc3ccccn3)cc2)c(=O)c1Br.Cl
InChIInChI=1S/C21H21BrN2O2.ClH/c1-14-19(21(25)20(22)15(2)24-14)16-8-10-18(11-9-16)26-13-5-7-17-6-3-4-12-23-17;/h3-4,6,8-12H,5,7,13H2,1-2H3,(H,24,25);1H
InChIKeyHRGXMJDKZUMNFU-UHFFFAOYSA-N
XLogP5.25
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.78
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-pyridin-2-ylpropoxy)phenyl]-1H-pyridin-4-one;hydrochloride?
The IUPAC name of 3-bromo-2,6-dimethyl-5-[4-(3-pyridin-2-ylpropoxy)phenyl]-1H-pyridin-4-one;hydrochloride (CID 44529223) is 3-bromo-2,6-dimethyl-5-[4-(3-pyridin-2-ylpropoxy)phenyl]-1H-pyridin-4-one;hydrochloride.
What is the SMILES notation for 3-bromo-2,6-dimethyl-5-[4-(3-pyridin-2-ylpropoxy)phenyl]-1H-pyridin-4-one;hydrochloride?
The canonical SMILES for 3-bromo-2,6-dimethyl-5-[4-(3-pyridin-2-ylpropoxy)phenyl]-1H-pyridin-4-one;hydrochloride is Cc1[nH]c(C)c(-c2ccc(OCCCc3ccccn3)cc2)c(=O)c1Br.Cl.
What is the InChIKey of 3-bromo-2,6-dimethyl-5-[4-(3-pyridin-2-ylpropoxy)phenyl]-1H-pyridin-4-one;hydrochloride?
The InChIKey is HRGXMJDKZUMNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O2.ClH/c1-14-19(21(25)20(22)15(2)24-14)16-8-10-18(11-9-16)26-13-5-7-17-6-3-4-12-23-17;/h3-4,6,8-12H,5,7,13H2,1-2H3,(H,24,25);1H.
What are the key properties of 3-bromo-2,6-dimethyl-5-[4-(3-pyridin-2-ylpropoxy)phenyl]-1H-pyridin-4-one;hydrochloride?
3-bromo-2,6-dimethyl-5-[4-(3-pyridin-2-ylpropoxy)phenyl]-1H-pyridin-4-one;hydrochloride has a molecular weight of 449.78 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,6-dimethyl-5-[4-(3-pyridin-2-ylpropoxy)phenyl]-1H-pyridin-4-one;hydrochloride is sourced from PubChem (CID 44529223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).