2-bromo-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]benzohydrazide

C19H16BrN7O5 — CID 22535935

About 2-bromo-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]benzohydrazide

2-bromo-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 22535935) has the molecular formula C19H16BrN7O5 and a molecular weight of 502.29 g/mol. Its IUPAC name is 2-bromo-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

• Compound Name: 2-bromo-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]benzohydrazide
• PubChem CID: 22535935
• Molecular Formula: C19H16BrN7O5
• Molecular Weight: 502.29 g/mol
• Exact Mass: 501.04
• IUPAC Name: 2-bromo-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]benzohydrazide
• SMILES: COc1ccc(C(=O)NNc2ncnc(NNC(=O)c3ccccc3Br)c2[N+](=O)[O-])cc1
• InChI: InChI=1S/C19H16BrN7O5/c1-32-12-8-6-11(7-9-12)18(28)25-23-16-15(27(30)31)17(22-10-21-16)24-26-19(29)13-4-2-3-5-14(13)20/h2-10H,1H3,(H,25,28)(H,26,29)(H2,21,22,23,24)
• InChIKey: DGHDMGOHGZZALN-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 160.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.29
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-bromo-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]benzohydrazide?

The IUPAC name of 2-bromo-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]benzohydrazide (CID 22535935) is 2-bromo-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]benzohydrazide.

What is the SMILES notation for 2-bromo-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]benzohydrazide?

The canonical SMILES for 2-bromo-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]benzohydrazide is COc1ccc(C(=O)NNc2ncnc(NNC(=O)c3ccccc3Br)c2[N+](=O)[O-])cc1.

What is the InChIKey of 2-bromo-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]benzohydrazide?

The InChIKey is DGHDMGOHGZZALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN7O5/c1-32-12-8-6-11(7-9-12)18(28)25-23-16-15(27(30)31)17(22-10-21-16)24-26-19(29)13-4-2-3-5-14(13)20/h2-10H,1H3,(H,25,28)(H,26,29)(H2,21,22,23,24).

What are the key properties of 2-bromo-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]benzohydrazide?

2-bromo-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 502.29 g/mol, XLogP of 2.67, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22535935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).