(2-bromophenyl)-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone

C24H31BrN6O2 — CID 121054063

About (2-bromophenyl)-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone

(2-bromophenyl)-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone (PubChem CID 121054063) has the molecular formula C24H31BrN6O2 and a molecular weight of 515.46 g/mol. Its IUPAC name is (2-bromophenyl)-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (2-bromophenyl)-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
• PubChem CID: 121054063
• Molecular Formula: C24H31BrN6O2
• Molecular Weight: 515.46 g/mol
• Exact Mass: 514.17
• IUPAC Name: (2-bromophenyl)-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
• SMILES: O=C(c1ccccc1Br)N1CCN(c2ccc(N3CCN(CC4CCCO4)CC3)nn2)CC1
• InChI: InChI=1S/C24H31BrN6O2/c25-21-6-2-1-5-20(21)24(32)31-15-13-30(14-16-31)23-8-7-22(26-27-23)29-11-9-28(10-12-29)18-19-4-3-17-33-19/h1-2,5-8,19H,3-4,9-18H2
• InChIKey: DOYAWHIQDHYBRK-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 65.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.46
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone?

The IUPAC name of (2-bromophenyl)-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone (CID 121054063) is (2-bromophenyl)-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone.

What is the SMILES notation for (2-bromophenyl)-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone?

The canonical SMILES for (2-bromophenyl)-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone is O=C(c1ccccc1Br)N1CCN(c2ccc(N3CCN(CC4CCCO4)CC3)nn2)CC1.

What is the InChIKey of (2-bromophenyl)-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone?

The InChIKey is DOYAWHIQDHYBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN6O2/c25-21-6-2-1-5-20(21)24(32)31-15-13-30(14-16-31)23-8-7-22(26-27-23)29-11-9-28(10-12-29)18-19-4-3-17-33-19/h1-2,5-8,19H,3-4,9-18H2.

What are the key properties of (2-bromophenyl)-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone?

(2-bromophenyl)-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone has a molecular weight of 515.46 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-bromophenyl)-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 121054063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).