methyl 2-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate

C19H14ClN7O7 — CID 22528814

About methyl 2-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate

methyl 2-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate (PubChem CID 22528814) has the molecular formula C19H14ClN7O7 and a molecular weight of 487.82 g/mol. Its IUPAC name is methyl 2-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
• PubChem CID: 22528814
• Molecular Formula: C19H14ClN7O7
• Molecular Weight: 487.82 g/mol
• Exact Mass: 487.06
• IUPAC Name: methyl 2-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
• SMILES: COC(=O)c1ccccc1Nc1ncnc(NNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1[N+](=O)[O-]
• InChI: InChI=1S/C19H14ClN7O7/c1-34-19(29)11-4-2-3-5-13(11)23-16-15(27(32)33)17(22-9-21-16)24-25-18(28)10-6-7-12(20)14(8-10)26(30)31/h2-9H,1H3,(H,25,28)(H2,21,22,23,24)
• InChIKey: PZXVJULOSZTRCW-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 191.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.82
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
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 methyl 2-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate?

The IUPAC name of methyl 2-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate (CID 22528814) is methyl 2-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate.

What is the SMILES notation for methyl 2-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate?

The canonical SMILES for methyl 2-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1ncnc(NNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1[N+](=O)[O-].

What is the InChIKey of methyl 2-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate?

The InChIKey is PZXVJULOSZTRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN7O7/c1-34-19(29)11-4-2-3-5-13(11)23-16-15(27(32)33)17(22-9-21-16)24-25-18(28)10-6-7-12(20)14(8-10)26(30)31/h2-9H,1H3,(H,25,28)(H2,21,22,23,24).

What are the key properties of methyl 2-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate?

methyl 2-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate has a molecular weight of 487.82 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22528814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).