methyl 2-[methyl-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate

C25H21N7O4 — CID 22529130

About methyl 2-[methyl-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate

methyl 2-[methyl-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 22529130) has the molecular formula C25H21N7O4 and a molecular weight of 483.49 g/mol. Its IUPAC name is methyl 2-[methyl-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[methyl-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate
• PubChem CID: 22529130
• Molecular Formula: C25H21N7O4
• Molecular Weight: 483.49 g/mol
• Exact Mass: 483.17
• IUPAC Name: methyl 2-[methyl-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate
• SMILES: COC(=O)c1ccccc1N(C)c1ncnc(Nc2ccc(/N=N/c3ccccc3)cc2)c1[N+](=O)[O-]
• InChI: InChI=1S/C25H21N7O4/c1-31(21-11-7-6-10-20(21)25(33)36-2)24-22(32(34)35)23(26-16-27-24)28-17-12-14-19(15-13-17)30-29-18-8-4-3-5-9-18/h3-16H,1-2H3,(H,26,27,28)/b30-29+
• InChIKey: GWJYTBWYLXXBBT-QVIHXGFCSA-N
• XLogP: 6.10
• TPSA: 135.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.49
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 methyl 2-[methyl-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate?

The IUPAC name of methyl 2-[methyl-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate (CID 22529130) is methyl 2-[methyl-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate.

What is the SMILES notation for methyl 2-[methyl-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate?

The canonical SMILES for methyl 2-[methyl-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1N(C)c1ncnc(Nc2ccc(/N=N/c3ccccc3)cc2)c1[N+](=O)[O-].

What is the InChIKey of methyl 2-[methyl-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate?

The InChIKey is GWJYTBWYLXXBBT-QVIHXGFCSA-N. The full InChI is InChI=1S/C25H21N7O4/c1-31(21-11-7-6-10-20(21)25(33)36-2)24-22(32(34)35)23(26-16-27-24)28-17-12-14-19(15-13-17)30-29-18-8-4-3-5-9-18/h3-16H,1-2H3,(H,26,27,28)/b30-29+.

What are the key properties of methyl 2-[methyl-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate?

methyl 2-[methyl-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 483.49 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[methyl-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22529130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).