4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidine

C29H33N7O4 — CID 3324253

About 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidine

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidine (PubChem CID 3324253) has the molecular formula C29H33N7O4 and a molecular weight of 543.63 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidine.

Molecular Properties

• Compound Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidine
• PubChem CID: 3324253
• Molecular Formula: C29H33N7O4
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.26
• IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidine
• SMILES: O=[N+]([O-])c1c(N2CCN(CC=Cc3ccccc3)CC2)ncnc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C29H33N7O4/c37-36(38)27-28(34-15-11-32(12-16-34)10-4-7-23-5-2-1-3-6-23)30-21-31-29(27)35-17-13-33(14-18-35)20-24-8-9-25-26(19-24)40-22-39-25/h1-9,19,21H,10-18,20,22H2
• InChIKey: CXPMBOYKYUJTEX-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 100.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	3.27
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 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidine?

The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidine (CID 3324253) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidine.

What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidine?

The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidine is O=[N+]([O-])c1c(N2CCN(CC=Cc3ccccc3)CC2)ncnc1N1CCN(Cc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidine?

The InChIKey is CXPMBOYKYUJTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O4/c37-36(38)27-28(34-15-11-32(12-16-34)10-4-7-23-5-2-1-3-6-23)30-21-31-29(27)35-17-13-33(14-18-35)20-24-8-9-25-26(19-24)40-22-39-25/h1-9,19,21H,10-18,20,22H2.

What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidine?

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidine has a molecular weight of 543.63 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidine is sourced from PubChem (CID 3324253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).