6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-bromophenyl)-5-nitropyrimidin-4-amine

C22H21BrN6O4 — CID 22532217

About 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-bromophenyl)-5-nitropyrimidin-4-amine

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-bromophenyl)-5-nitropyrimidin-4-amine (PubChem CID 22532217) has the molecular formula C22H21BrN6O4 and a molecular weight of 513.35 g/mol. Its IUPAC name is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-bromophenyl)-5-nitropyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-bromophenyl)-5-nitropyrimidin-4-amine
• PubChem CID: 22532217
• Molecular Formula: C22H21BrN6O4
• Molecular Weight: 513.35 g/mol
• Exact Mass: 512.08
• IUPAC Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-bromophenyl)-5-nitropyrimidin-4-amine
• SMILES: O=[N+]([O-])c1c(Nc2ccccc2Br)ncnc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C22H21BrN6O4/c23-16-3-1-2-4-17(16)26-21-20(29(30)31)22(25-13-24-21)28-9-7-27(8-10-28)12-15-5-6-18-19(11-15)33-14-32-18/h1-6,11,13H,7-10,12,14H2,(H,24,25,26)
• InChIKey: ALYHDDMRLZYOLJ-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 105.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.35
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-bromophenyl)-5-nitropyrimidin-4-amine?

The IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-bromophenyl)-5-nitropyrimidin-4-amine (CID 22532217) is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-bromophenyl)-5-nitropyrimidin-4-amine.

What is the SMILES notation for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-bromophenyl)-5-nitropyrimidin-4-amine?

The canonical SMILES for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-bromophenyl)-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(Nc2ccccc2Br)ncnc1N1CCN(Cc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-bromophenyl)-5-nitropyrimidin-4-amine?

The InChIKey is ALYHDDMRLZYOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN6O4/c23-16-3-1-2-4-17(16)26-21-20(29(30)31)22(25-13-24-21)28-9-7-27(8-10-28)12-15-5-6-18-19(11-15)33-14-32-18/h1-6,11,13H,7-10,12,14H2,(H,24,25,26).

What are the key properties of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-bromophenyl)-5-nitropyrimidin-4-amine?

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-bromophenyl)-5-nitropyrimidin-4-amine has a molecular weight of 513.35 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-bromophenyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22532217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).