4-bromo-2-methyl-5-[2-(quinolin-2-ylamino)ethylamino]pyridazin-3-one

C16H16BrN5O — CID 133303797

IUPAC4-bromo-2-methyl-5-[2-(quinolin-2-ylamino)ethylamino]pyridazin-3-one
SMILESCn1ncc(NCCNc2ccc3ccccc3n2)c(Br)c1=O
InChIInChI=1S/C16H16BrN5O/c1-22-16(23)15(17)13(10-20-22)18-8-9-19-14-7-6-11-4-2-3-5-12(11)21-14/h2-7,10,18H,8-9H2,1H3,(H,19,21)
InChIKeyYMEQCCSOMVPJIN-UHFFFAOYSA-N
MW374.24 g/mol
LogP2.62
Rot. Bonds5

About 4-bromo-2-methyl-5-[2-(quinolin-2-ylamino)ethylamino]pyridazin-3-one

4-bromo-2-methyl-5-[2-(quinolin-2-ylamino)ethylamino]pyridazin-3-one (PubChem CID 133303797) has the molecular formula C16H16BrN5O and a molecular weight of 374.24 g/mol. Its IUPAC name is 4-bromo-2-methyl-5-[2-(quinolin-2-ylamino)ethylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-methyl-5-[2-(quinolin-2-ylamino)ethylamino]pyridazin-3-one
PubChem CID133303797
Molecular FormulaC16H16BrN5O
Molecular Weight374.24 g/mol
Exact Mass373.05
IUPAC Name4-bromo-2-methyl-5-[2-(quinolin-2-ylamino)ethylamino]pyridazin-3-one
SMILESCn1ncc(NCCNc2ccc3ccccc3n2)c(Br)c1=O
InChIInChI=1S/C16H16BrN5O/c1-22-16(23)15(17)13(10-20-22)18-8-9-19-14-7-6-11-4-2-3-5-12(11)21-14/h2-7,10,18H,8-9H2,1H3,(H,19,21)
InChIKeyYMEQCCSOMVPJIN-UHFFFAOYSA-N
XLogP2.62
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-bromo-2-methyl-5-[2-(quinolin-2-ylamino)ethylamino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-methyl-5-[2-(quinolin-2-ylamino)ethylamino]pyridazin-3-one (CID 133303797) is 4-bromo-2-methyl-5-[2-(quinolin-2-ylamino)ethylamino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-methyl-5-[2-(quinolin-2-ylamino)ethylamino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-methyl-5-[2-(quinolin-2-ylamino)ethylamino]pyridazin-3-one is Cn1ncc(NCCNc2ccc3ccccc3n2)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-methyl-5-[2-(quinolin-2-ylamino)ethylamino]pyridazin-3-one?
The InChIKey is YMEQCCSOMVPJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5O/c1-22-16(23)15(17)13(10-20-22)18-8-9-19-14-7-6-11-4-2-3-5-12(11)21-14/h2-7,10,18H,8-9H2,1H3,(H,19,21).
What are the key properties of 4-bromo-2-methyl-5-[2-(quinolin-2-ylamino)ethylamino]pyridazin-3-one?
4-bromo-2-methyl-5-[2-(quinolin-2-ylamino)ethylamino]pyridazin-3-one has a molecular weight of 374.24 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-5-[2-(quinolin-2-ylamino)ethylamino]pyridazin-3-one is sourced from PubChem (CID 133303797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).