5-bromo-4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]oxy-1H-pyridazin-6-one

C19H24BrClN6O4 — CID 146219141

About 5-bromo-4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]oxy-1H-pyridazin-6-one

5-bromo-4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]oxy-1H-pyridazin-6-one (PubChem CID 146219141) has the molecular formula C19H24BrClN6O4 and a molecular weight of 515.80 g/mol. Its IUPAC name is 5-bromo-4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]oxy-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 5-bromo-4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]oxy-1H-pyridazin-6-one
• PubChem CID: 146219141
• Molecular Formula: C19H24BrClN6O4
• Molecular Weight: 515.80 g/mol
• Exact Mass: 514.07
• IUPAC Name: 5-bromo-4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]oxy-1H-pyridazin-6-one
• SMILES: CC[C@@H](COCCC(=O)N1CCN(c2ncc(Cl)cn2)CC1)Oc1cn[nH]c(=O)c1Br
• InChI: InChI=1S/C19H24BrClN6O4/c1-2-14(31-15-11-24-25-18(29)17(15)20)12-30-8-3-16(28)26-4-6-27(7-5-26)19-22-9-13(21)10-23-19/h9-11,14H,2-8,12H2,1H3,(H,25,29)/t14-/m0/s1
• InChIKey: SBAOXOLHBZPSCP-AWEZNQCLSA-N
• XLogP: 1.89
• TPSA: 113.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.80
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]oxy-1H-pyridazin-6-one?

The IUPAC name of 5-bromo-4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]oxy-1H-pyridazin-6-one (CID 146219141) is 5-bromo-4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]oxy-1H-pyridazin-6-one.

What is the SMILES notation for 5-bromo-4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]oxy-1H-pyridazin-6-one?

The canonical SMILES for 5-bromo-4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]oxy-1H-pyridazin-6-one is CC[C@@H](COCCC(=O)N1CCN(c2ncc(Cl)cn2)CC1)Oc1cn[nH]c(=O)c1Br.

What is the InChIKey of 5-bromo-4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]oxy-1H-pyridazin-6-one?

The InChIKey is SBAOXOLHBZPSCP-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24BrClN6O4/c1-2-14(31-15-11-24-25-18(29)17(15)20)12-30-8-3-16(28)26-4-6-27(7-5-26)19-22-9-13(21)10-23-19/h9-11,14H,2-8,12H2,1H3,(H,25,29)/t14-/m0/s1.

What are the key properties of 5-bromo-4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]oxy-1H-pyridazin-6-one?

5-bromo-4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]oxy-1H-pyridazin-6-one has a molecular weight of 515.80 g/mol, XLogP of 1.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]oxy-1H-pyridazin-6-one is sourced from PubChem (CID 146219141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).