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

C24H26N6O4 — CID 23478091

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

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-N-methyl-5-nitropyrimidin-4-amine (PubChem CID 23478091) has the molecular formula C24H26N6O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-N-methyl-5-nitropyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-N-methyl-5-nitropyrimidin-4-amine
• PubChem CID: 23478091
• Molecular Formula: C24H26N6O4
• Molecular Weight: 462.51 g/mol
• Exact Mass: 462.20
• IUPAC Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-N-methyl-5-nitropyrimidin-4-amine
• SMILES: CN(Cc1ccccc1)c1ncnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1[N+](=O)[O-]
• InChI: InChI=1S/C24H26N6O4/c1-27(14-18-5-3-2-4-6-18)23-22(30(31)32)24(26-16-25-23)29-11-9-28(10-12-29)15-19-7-8-20-21(13-19)34-17-33-20/h2-8,13,16H,9-12,14-15,17H2,1H3
• InChIKey: RMGSDDQALKQBJX-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 97.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.51
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
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-benzyl-N-methyl-5-nitropyrimidin-4-amine?

The IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-N-methyl-5-nitropyrimidin-4-amine (CID 23478091) is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-N-methyl-5-nitropyrimidin-4-amine.

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

The canonical SMILES for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-N-methyl-5-nitropyrimidin-4-amine is CN(Cc1ccccc1)c1ncnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1[N+](=O)[O-].

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

The InChIKey is RMGSDDQALKQBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4/c1-27(14-18-5-3-2-4-6-18)23-22(30(31)32)24(26-16-25-23)29-11-9-28(10-12-29)15-19-7-8-20-21(13-19)34-17-33-20/h2-8,13,16H,9-12,14-15,17H2,1H3.

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

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-N-methyl-5-nitropyrimidin-4-amine has a molecular weight of 462.51 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 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-benzyl-N-methyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23478091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).