methyl 4-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoate

C24H24N6O6 — CID 22533766

About methyl 4-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoate

methyl 4-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoate (PubChem CID 22533766) has the molecular formula C24H24N6O6 and a molecular weight of 492.49 g/mol. Its IUPAC name is methyl 4-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoate
• PubChem CID: 22533766
• Molecular Formula: C24H24N6O6
• Molecular Weight: 492.49 g/mol
• Exact Mass: 492.18
• IUPAC Name: methyl 4-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoate
• SMILES: COC(=O)c1ccc(Nc2ncnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2[N+](=O)[O-])cc1
• InChI: InChI=1S/C24H24N6O6/c1-34-24(31)17-3-5-18(6-4-17)27-22-21(30(32)33)23(26-14-25-22)29-10-8-28(9-11-29)13-16-2-7-19-20(12-16)36-15-35-19/h2-7,12,14H,8-11,13,15H2,1H3,(H,25,26,27)
• InChIKey: JSQPJHFNZVRAPL-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 132.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.49
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 methyl 4-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoate?

The IUPAC name of methyl 4-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoate (CID 22533766) is methyl 4-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoate.

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

The canonical SMILES for methyl 4-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2ncnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2[N+](=O)[O-])cc1.

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

The InChIKey is JSQPJHFNZVRAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O6/c1-34-24(31)17-3-5-18(6-4-17)27-22-21(30(32)33)23(26-14-25-22)29-10-8-28(9-11-29)13-16-2-7-19-20(12-16)36-15-35-19/h2-7,12,14H,8-11,13,15H2,1H3,(H,25,26,27).

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

methyl 4-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoate has a molecular weight of 492.49 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22533766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).