8-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-5-bromoquinoline

C25H21BrN6O5 — CID 22537604

About 8-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-5-bromoquinoline

8-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-5-bromoquinoline (PubChem CID 22537604) has the molecular formula C25H21BrN6O5 and a molecular weight of 565.38 g/mol. Its IUPAC name is 8-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-5-bromoquinoline.

Molecular Properties

• Compound Name: 8-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-5-bromoquinoline
• PubChem CID: 22537604
• Molecular Formula: C25H21BrN6O5
• Molecular Weight: 565.38 g/mol
• Exact Mass: 564.08
• IUPAC Name: 8-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-5-bromoquinoline
• SMILES: O=[N+]([O-])c1c(Oc2ccc(Br)c3cccnc23)ncnc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C25H21BrN6O5/c26-18-4-6-20(22-17(18)2-1-7-27-22)37-25-23(32(33)34)24(28-14-29-25)31-10-8-30(9-11-31)13-16-3-5-19-21(12-16)36-15-35-19/h1-7,12,14H,8-11,13,15H2
• InChIKey: HVVGRCXEXZUCIO-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 115.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.38
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-5-bromoquinoline?

The IUPAC name of 8-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-5-bromoquinoline (CID 22537604) is 8-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-5-bromoquinoline.

What is the SMILES notation for 8-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-5-bromoquinoline?

The canonical SMILES for 8-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-5-bromoquinoline is O=[N+]([O-])c1c(Oc2ccc(Br)c3cccnc23)ncnc1N1CCN(Cc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 8-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-5-bromoquinoline?

The InChIKey is HVVGRCXEXZUCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN6O5/c26-18-4-6-20(22-17(18)2-1-7-27-22)37-25-23(32(33)34)24(28-14-29-25)31-10-8-30(9-11-31)13-16-3-5-19-21(12-16)36-15-35-19/h1-7,12,14H,8-11,13,15H2.

What are the key properties of 8-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-5-bromoquinoline?

8-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-5-bromoquinoline has a molecular weight of 565.38 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-5-bromoquinoline is sourced from PubChem (CID 22537604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).