2-[2-[4-(bromomethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one

C21H20BrN3O4 — CID 86695556

IUPAC2-[2-[4-(bromomethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one
SMILESCOc1ccc(COc2cnn(CC(=O)c3ccc(CBr)cc3C)c(=O)c2)nc1
InChIInChI=1S/C21H20BrN3O4/c1-14-7-15(9-22)3-6-19(14)20(26)12-25-21(27)8-18(11-24-25)29-13-16-4-5-17(28-2)10-23-16/h3-8,10-11H,9,12-13H2,1-2H3
InChIKeyINUMKIYQNNZCTB-UHFFFAOYSA-N
MW458.31 g/mol
LogP3.31
Rot. Bonds8

About 2-[2-[4-(bromomethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one

2-[2-[4-(bromomethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one (PubChem CID 86695556) has the molecular formula C21H20BrN3O4 and a molecular weight of 458.31 g/mol. Its IUPAC name is 2-[2-[4-(bromomethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-[4-(bromomethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one
PubChem CID86695556
Molecular FormulaC21H20BrN3O4
Molecular Weight458.31 g/mol
Exact Mass457.06
IUPAC Name2-[2-[4-(bromomethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one
SMILESCOc1ccc(COc2cnn(CC(=O)c3ccc(CBr)cc3C)c(=O)c2)nc1
InChIInChI=1S/C21H20BrN3O4/c1-14-7-15(9-22)3-6-19(14)20(26)12-25-21(27)8-18(11-24-25)29-13-16-4-5-17(28-2)10-23-16/h3-8,10-11H,9,12-13H2,1-2H3
InChIKeyINUMKIYQNNZCTB-UHFFFAOYSA-N
XLogP3.31
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(bromomethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one?
The IUPAC name of 2-[2-[4-(bromomethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one (CID 86695556) is 2-[2-[4-(bromomethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one.
What is the SMILES notation for 2-[2-[4-(bromomethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one?
The canonical SMILES for 2-[2-[4-(bromomethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one is COc1ccc(COc2cnn(CC(=O)c3ccc(CBr)cc3C)c(=O)c2)nc1.
What is the InChIKey of 2-[2-[4-(bromomethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one?
The InChIKey is INUMKIYQNNZCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O4/c1-14-7-15(9-22)3-6-19(14)20(26)12-25-21(27)8-18(11-24-25)29-13-16-4-5-17(28-2)10-23-16/h3-8,10-11H,9,12-13H2,1-2H3.
What are the key properties of 2-[2-[4-(bromomethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one?
2-[2-[4-(bromomethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one has a molecular weight of 458.31 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(bromomethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one is sourced from PubChem (CID 86695556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).