5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one

C22H23BrN4O3 — CID 71730663

IUPAC5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one
SMILESCc1cc(CN(C)C)ccc1C(=O)Cn1ncc(OCc2ccc(Br)cn2)cc1=O
InChIInChI=1S/C22H23BrN4O3/c1-15-8-16(12-26(2)3)4-7-20(15)21(28)13-27-22(29)9-19(11-25-27)30-14-18-6-5-17(23)10-24-18/h4-11H,12-14H2,1-3H3
InChIKeyINGZNLDLRVUFIB-UHFFFAOYSA-N
MW471.36 g/mol
LogP3.23
Rot. Bonds8

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

5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one (PubChem CID 71730663) has the molecular formula C22H23BrN4O3 and a molecular weight of 471.36 g/mol. Its IUPAC name is 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one.

Molecular Properties

Compound Name5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one
PubChem CID71730663
Molecular FormulaC22H23BrN4O3
Molecular Weight471.36 g/mol
Exact Mass470.10
IUPAC Name5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one
SMILESCc1cc(CN(C)C)ccc1C(=O)Cn1ncc(OCc2ccc(Br)cn2)cc1=O
InChIInChI=1S/C22H23BrN4O3/c1-15-8-16(12-26(2)3)4-7-20(15)21(28)13-27-22(29)9-19(11-25-27)30-14-18-6-5-17(23)10-24-18/h4-11H,12-14H2,1-3H3
InChIKeyINGZNLDLRVUFIB-UHFFFAOYSA-N
XLogP3.23
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one?
The IUPAC name of 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one (CID 71730663) is 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one.
What is the SMILES notation for 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one?
The canonical SMILES for 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one is Cc1cc(CN(C)C)ccc1C(=O)Cn1ncc(OCc2ccc(Br)cn2)cc1=O.
What is the InChIKey of 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one?
The InChIKey is INGZNLDLRVUFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O3/c1-15-8-16(12-26(2)3)4-7-20(15)21(28)13-27-22(29)9-19(11-25-27)30-14-18-6-5-17(23)10-24-18/h4-11H,12-14H2,1-3H3.
What are the key properties of 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one?
5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one has a molecular weight of 471.36 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one is sourced from PubChem (CID 71730663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).