4-bromo-5-[2-(4-methylpiperazin-1-yl)ethylamino]-2-propan-2-ylpyridazin-3-one

C14H24BrN5O — CID 114434164

IUPAC4-bromo-5-[2-(4-methylpiperazin-1-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NCCN2CCN(C)CC2)c(Br)c1=O
InChIInChI=1S/C14H24BrN5O/c1-11(2)20-14(21)13(15)12(10-17-20)16-4-5-19-8-6-18(3)7-9-19/h10-11,16H,4-9H2,1-3H3
InChIKeyXXXKLWWLTVLJBU-UHFFFAOYSA-N
MW358.28 g/mol
LogP1.25
Rot. Bonds5

About 4-bromo-5-[2-(4-methylpiperazin-1-yl)ethylamino]-2-propan-2-ylpyridazin-3-one

4-bromo-5-[2-(4-methylpiperazin-1-yl)ethylamino]-2-propan-2-ylpyridazin-3-one (PubChem CID 114434164) has the molecular formula C14H24BrN5O and a molecular weight of 358.28 g/mol. Its IUPAC name is 4-bromo-5-[2-(4-methylpiperazin-1-yl)ethylamino]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[2-(4-methylpiperazin-1-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
PubChem CID114434164
Molecular FormulaC14H24BrN5O
Molecular Weight358.28 g/mol
Exact Mass357.12
IUPAC Name4-bromo-5-[2-(4-methylpiperazin-1-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NCCN2CCN(C)CC2)c(Br)c1=O
InChIInChI=1S/C14H24BrN5O/c1-11(2)20-14(21)13(15)12(10-17-20)16-4-5-19-8-6-18(3)7-9-19/h10-11,16H,4-9H2,1-3H3
InChIKeyXXXKLWWLTVLJBU-UHFFFAOYSA-N
XLogP1.25
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-2-propan-2-yl-5-(2-pyrrolidin-1-ylethylamino)pyridazin-3-one
CID 114437350
4-bromo-2-propan-2-yl-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one
CID 106326018
4-bromo-5-(3-morpholin-4-ylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114432947
5-(3-aminopropylamino)-4-bromo-2-propan-2-ylpyridazin-3-one
CID 114444481
4-bromo-5-(3-methylsulfonylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114434481
4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114434796
4-bromo-5-(4-methoxybutylamino)-2-propan-2-ylpyridazin-3-one
CID 114436294
4-bromo-2-propan-2-yl-5-(prop-2-ynylamino)pyridazin-3-one
CID 114436905
5-[2-(azepan-1-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one
CID 115624040
4-bromo-5-[2-[2-methoxyethyl(methyl)amino]ethylamino]-2-propan-2-ylpyridazin-3-one
CID 114437453
4-bromo-2-propan-2-yl-5-(5,5,5-trifluoropentylamino)pyridazin-3-one
CID 114440849
4-bromo-2-ethyl-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one
CID 106325882

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[2-(4-methylpiperazin-1-yl)ethylamino]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[2-(4-methylpiperazin-1-yl)ethylamino]-2-propan-2-ylpyridazin-3-one (CID 114434164) is 4-bromo-5-[2-(4-methylpiperazin-1-yl)ethylamino]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[2-(4-methylpiperazin-1-yl)ethylamino]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[2-(4-methylpiperazin-1-yl)ethylamino]-2-propan-2-ylpyridazin-3-one is CC(C)n1ncc(NCCN2CCN(C)CC2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[2-(4-methylpiperazin-1-yl)ethylamino]-2-propan-2-ylpyridazin-3-one?
The InChIKey is XXXKLWWLTVLJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN5O/c1-11(2)20-14(21)13(15)12(10-17-20)16-4-5-19-8-6-18(3)7-9-19/h10-11,16H,4-9H2,1-3H3.
What are the key properties of 4-bromo-5-[2-(4-methylpiperazin-1-yl)ethylamino]-2-propan-2-ylpyridazin-3-one?
4-bromo-5-[2-(4-methylpiperazin-1-yl)ethylamino]-2-propan-2-ylpyridazin-3-one has a molecular weight of 358.28 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[2-(4-methylpiperazin-1-yl)ethylamino]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114434164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).