5-[4-(2-aminoethyl)anilino]-4-bromo-2-methylpyridazin-3-one

C13H15BrN4O — CID 164617166

IUPAC5-[4-(2-aminoethyl)anilino]-4-bromo-2-methylpyridazin-3-one
SMILESCn1ncc(Nc2ccc(CCN)cc2)c(Br)c1=O
InChIInChI=1S/C13H15BrN4O/c1-18-13(19)12(14)11(8-16-18)17-10-4-2-9(3-5-10)6-7-15/h2-5,8,17H,6-7,15H2,1H3
InChIKeyCIUXKWFQVPTMEQ-UHFFFAOYSA-N
MW323.19 g/mol
LogP1.79
Rot. Bonds4

About 5-[4-(2-aminoethyl)anilino]-4-bromo-2-methylpyridazin-3-one

5-[4-(2-aminoethyl)anilino]-4-bromo-2-methylpyridazin-3-one (PubChem CID 164617166) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is 5-[4-(2-aminoethyl)anilino]-4-bromo-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[4-(2-aminoethyl)anilino]-4-bromo-2-methylpyridazin-3-one
PubChem CID164617166
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name5-[4-(2-aminoethyl)anilino]-4-bromo-2-methylpyridazin-3-one
SMILESCn1ncc(Nc2ccc(CCN)cc2)c(Br)c1=O
InChIInChI=1S/C13H15BrN4O/c1-18-13(19)12(14)11(8-16-18)17-10-4-2-9(3-5-10)6-7-15/h2-5,8,17H,6-7,15H2,1H3
InChIKeyCIUXKWFQVPTMEQ-UHFFFAOYSA-N
XLogP1.79
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[4-(2-aminoethyl)anilino]-4-bromo-2-methylpyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-aminoethyl)anilino]-4-bromo-2-methylpyridazin-3-one?
The IUPAC name of 5-[4-(2-aminoethyl)anilino]-4-bromo-2-methylpyridazin-3-one (CID 164617166) is 5-[4-(2-aminoethyl)anilino]-4-bromo-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[4-(2-aminoethyl)anilino]-4-bromo-2-methylpyridazin-3-one?
The canonical SMILES for 5-[4-(2-aminoethyl)anilino]-4-bromo-2-methylpyridazin-3-one is Cn1ncc(Nc2ccc(CCN)cc2)c(Br)c1=O.
What is the InChIKey of 5-[4-(2-aminoethyl)anilino]-4-bromo-2-methylpyridazin-3-one?
The InChIKey is CIUXKWFQVPTMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-18-13(19)12(14)11(8-16-18)17-10-4-2-9(3-5-10)6-7-15/h2-5,8,17H,6-7,15H2,1H3.
What are the key properties of 5-[4-(2-aminoethyl)anilino]-4-bromo-2-methylpyridazin-3-one?
5-[4-(2-aminoethyl)anilino]-4-bromo-2-methylpyridazin-3-one has a molecular weight of 323.19 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-aminoethyl)anilino]-4-bromo-2-methylpyridazin-3-one is sourced from PubChem (CID 164617166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).