4-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-N-[(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine

C26H19N9O8 — CID 139976596

About 4-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-N-[(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine

4-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-N-[(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine (PubChem CID 139976596) has the molecular formula C26H19N9O8 and a molecular weight of 585.49 g/mol. Its IUPAC name is 4-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-N-[(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine.

Molecular Properties

• Compound Name: 4-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-N-[(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine
• PubChem CID: 139976596
• Molecular Formula: C26H19N9O8
• Molecular Weight: 585.49 g/mol
• Exact Mass: 585.14
• IUPAC Name: 4-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-N-[(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine
• SMILES: O=[N+]([O-])c1cc2c(cc1C=NNc1cc(Nc3ccccc3)nc(NN=Cc3cc4c(c([N+](=O)[O-])c3)OCO4)n1)OCO2
• InChI: InChI=1S/C26H19N9O8/c36-34(37)18-9-21-20(40-13-41-21)8-16(18)12-28-32-24-10-23(29-17-4-2-1-3-5-17)30-26(31-24)33-27-11-15-6-19(35(38)39)25-22(7-15)42-14-43-25/h1-12H,13-14H2,(H3,29,30,31,32,33)
• InChIKey: HYMJCIAUMSPGBS-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 209.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.49
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 4-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-N-[(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine?

The IUPAC name of 4-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-N-[(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine (CID 139976596) is 4-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-N-[(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine.

What is the SMILES notation for 4-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-N-[(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine?

The canonical SMILES for 4-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-N-[(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine is O=[N+]([O-])c1cc2c(cc1C=NNc1cc(Nc3ccccc3)nc(NN=Cc3cc4c(c([N+](=O)[O-])c3)OCO4)n1)OCO2.

What is the InChIKey of 4-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-N-[(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine?

The InChIKey is HYMJCIAUMSPGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N9O8/c36-34(37)18-9-21-20(40-13-41-21)8-16(18)12-28-32-24-10-23(29-17-4-2-1-3-5-17)30-26(31-24)33-27-11-15-6-19(35(38)39)25-22(7-15)42-14-43-25/h1-12H,13-14H2,(H3,29,30,31,32,33).

What are the key properties of 4-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-N-[(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine?

4-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-N-[(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine has a molecular weight of 585.49 g/mol, XLogP of 4.39, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-N-[(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 139976596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).