6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine

C28H26N8O4 — CID 22529117

About 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine (PubChem CID 22529117) has the molecular formula C28H26N8O4 and a molecular weight of 538.57 g/mol. Its IUPAC name is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine
• PubChem CID: 22529117
• Molecular Formula: C28H26N8O4
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.21
• IUPAC Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine
• SMILES: O=[N+]([O-])c1c(Nc2ccc(/N=N/c3ccccc3)cc2)ncnc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C28H26N8O4/c37-36(38)26-27(31-21-7-9-23(10-8-21)33-32-22-4-2-1-3-5-22)29-18-30-28(26)35-14-12-34(13-15-35)17-20-6-11-24-25(16-20)40-19-39-24/h1-11,16,18H,12-15,17,19H2,(H,29,30,31)/b33-32+
• InChIKey: HHVARRYFTMIRMY-ULIFNZDWSA-N
• XLogP: 5.59
• TPSA: 130.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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]-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine?

The IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine (CID 22529117) is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine.

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

The canonical SMILES for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine is O=[N+]([O-])c1c(Nc2ccc(/N=N/c3ccccc3)cc2)ncnc1N1CCN(Cc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine?

The InChIKey is HHVARRYFTMIRMY-ULIFNZDWSA-N. The full InChI is InChI=1S/C28H26N8O4/c37-36(38)26-27(31-21-7-9-23(10-8-21)33-32-22-4-2-1-3-5-22)29-18-30-28(26)35-14-12-34(13-15-35)17-20-6-11-24-25(16-20)40-19-39-24/h1-11,16,18H,12-15,17,19H2,(H,29,30,31)/b33-32+.

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

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine has a molecular weight of 538.57 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 22529117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).