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

C22H24BrClN2O — CID 44529117

IUPAC3-bromo-5-[6-(4-butylphenyl)-3-pyridinyl]-2,6-dimethyl-1H-pyridin-4-one;hydrochloride
SMILESCCCCc1ccc(-c2ccc(-c3c(C)[nH]c(C)c(Br)c3=O)cn2)cc1.Cl
InChIInChI=1S/C22H23BrN2O.ClH/c1-4-5-6-16-7-9-17(10-8-16)19-12-11-18(13-24-19)20-14(2)25-15(3)21(23)22(20)26;/h7-13H,4-6H2,1-3H3,(H,25,26);1H
InChIKeyKZCXOKMDRDIOHV-UHFFFAOYSA-N
MW447.80 g/mol
LogP6.25
Rot. Bonds5

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

3-bromo-5-[6-(4-butylphenyl)-3-pyridinyl]-2,6-dimethyl-1H-pyridin-4-one;hydrochloride (PubChem CID 44529117) has the molecular formula C22H24BrClN2O and a molecular weight of 447.80 g/mol. Its IUPAC name is 3-bromo-5-[6-(4-butylphenyl)-3-pyridinyl]-2,6-dimethyl-1H-pyridin-4-one;hydrochloride.

Molecular Properties

Compound Name3-bromo-5-[6-(4-butylphenyl)-3-pyridinyl]-2,6-dimethyl-1H-pyridin-4-one;hydrochloride
PubChem CID44529117
Molecular FormulaC22H24BrClN2O
Molecular Weight447.80 g/mol
Exact Mass446.08
IUPAC Name3-bromo-5-[6-(4-butylphenyl)-3-pyridinyl]-2,6-dimethyl-1H-pyridin-4-one;hydrochloride
SMILESCCCCc1ccc(-c2ccc(-c3c(C)[nH]c(C)c(Br)c3=O)cn2)cc1.Cl
InChIInChI=1S/C22H23BrN2O.ClH/c1-4-5-6-16-7-9-17(10-8-16)19-12-11-18(13-24-19)20-14(2)25-15(3)21(23)22(20)26;/h7-13H,4-6H2,1-3H3,(H,25,26);1H
InChIKeyKZCXOKMDRDIOHV-UHFFFAOYSA-N
XLogP6.25
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.80
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[6-(4-butylphenyl)-3-pyridinyl]-2,6-dimethyl-1H-pyridin-4-one;hydrochloride?
The IUPAC name of 3-bromo-5-[6-(4-butylphenyl)-3-pyridinyl]-2,6-dimethyl-1H-pyridin-4-one;hydrochloride (CID 44529117) is 3-bromo-5-[6-(4-butylphenyl)-3-pyridinyl]-2,6-dimethyl-1H-pyridin-4-one;hydrochloride.
What is the SMILES notation for 3-bromo-5-[6-(4-butylphenyl)-3-pyridinyl]-2,6-dimethyl-1H-pyridin-4-one;hydrochloride?
The canonical SMILES for 3-bromo-5-[6-(4-butylphenyl)-3-pyridinyl]-2,6-dimethyl-1H-pyridin-4-one;hydrochloride is CCCCc1ccc(-c2ccc(-c3c(C)[nH]c(C)c(Br)c3=O)cn2)cc1.Cl.
What is the InChIKey of 3-bromo-5-[6-(4-butylphenyl)-3-pyridinyl]-2,6-dimethyl-1H-pyridin-4-one;hydrochloride?
The InChIKey is KZCXOKMDRDIOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O.ClH/c1-4-5-6-16-7-9-17(10-8-16)19-12-11-18(13-24-19)20-14(2)25-15(3)21(23)22(20)26;/h7-13H,4-6H2,1-3H3,(H,25,26);1H.
What are the key properties of 3-bromo-5-[6-(4-butylphenyl)-3-pyridinyl]-2,6-dimethyl-1H-pyridin-4-one;hydrochloride?
3-bromo-5-[6-(4-butylphenyl)-3-pyridinyl]-2,6-dimethyl-1H-pyridin-4-one;hydrochloride has a molecular weight of 447.80 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[6-(4-butylphenyl)-3-pyridinyl]-2,6-dimethyl-1H-pyridin-4-one;hydrochloride is sourced from PubChem (CID 44529117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).