2-methoxy-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide

C20H18N8O7 — CID 22536096

About 2-methoxy-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide

2-methoxy-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide (PubChem CID 22536096) has the molecular formula C20H18N8O7 and a molecular weight of 482.41 g/mol. Its IUPAC name is 2-methoxy-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide.

Molecular Properties

• Compound Name: 2-methoxy-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide
• PubChem CID: 22536096
• Molecular Formula: C20H18N8O7
• Molecular Weight: 482.41 g/mol
• Exact Mass: 482.13
• IUPAC Name: 2-methoxy-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide
• SMILES: COc1ccccc1C(=O)NNc1ncnc(NNC(=O)Cc2ccc([N+](=O)[O-])cc2)c1[N+](=O)[O-]
• InChI: InChI=1S/C20H18N8O7/c1-35-15-5-3-2-4-14(15)20(30)26-25-19-17(28(33)34)18(21-11-22-19)24-23-16(29)10-12-6-8-13(9-7-12)27(31)32/h2-9,11H,10H2,1H3,(H,23,29)(H,26,30)(H2,21,22,24,25)
• InChIKey: BYQBRRYSUBYRDD-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 203.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.41
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	4
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 2-methoxy-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide?

The IUPAC name of 2-methoxy-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide (CID 22536096) is 2-methoxy-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide.

What is the SMILES notation for 2-methoxy-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide?

The canonical SMILES for 2-methoxy-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide is COc1ccccc1C(=O)NNc1ncnc(NNC(=O)Cc2ccc([N+](=O)[O-])cc2)c1[N+](=O)[O-].

What is the InChIKey of 2-methoxy-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide?

The InChIKey is BYQBRRYSUBYRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8O7/c1-35-15-5-3-2-4-14(15)20(30)26-25-19-17(28(33)34)18(21-11-22-19)24-23-16(29)10-12-6-8-13(9-7-12)27(31)32/h2-9,11H,10H2,1H3,(H,23,29)(H,26,30)(H2,21,22,24,25).

What are the key properties of 2-methoxy-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide?

2-methoxy-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide has a molecular weight of 482.41 g/mol, XLogP of 1.74, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22536096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).