N'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]-4-chloro-3-nitrobenzohydrazide

C21H20ClN7O6 — CID 23495153

About N'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]-4-chloro-3-nitrobenzohydrazide

N'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]-4-chloro-3-nitrobenzohydrazide (PubChem CID 23495153) has the molecular formula C21H20ClN7O6 and a molecular weight of 501.89 g/mol. Its IUPAC name is N'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]-4-chloro-3-nitrobenzohydrazide.

Molecular Properties

• Compound Name: N'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]-4-chloro-3-nitrobenzohydrazide
• PubChem CID: 23495153
• Molecular Formula: C21H20ClN7O6
• Molecular Weight: 501.89 g/mol
• Exact Mass: 501.12
• IUPAC Name: N'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]-4-chloro-3-nitrobenzohydrazide
• SMILES: CCCCOc1ccc(Nc2ncnc(NNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2[N+](=O)[O-])cc1
• InChI: InChI=1S/C21H20ClN7O6/c1-2-3-10-35-15-7-5-14(6-8-15)25-19-18(29(33)34)20(24-12-23-19)26-27-21(30)13-4-9-16(22)17(11-13)28(31)32/h4-9,11-12H,2-3,10H2,1H3,(H,27,30)(H2,23,24,25,26)
• InChIKey: DKJFKDGSUPCPFY-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 174.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.89
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 N'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]-4-chloro-3-nitrobenzohydrazide?

The IUPAC name of N'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]-4-chloro-3-nitrobenzohydrazide (CID 23495153) is N'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]-4-chloro-3-nitrobenzohydrazide.

What is the SMILES notation for N'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]-4-chloro-3-nitrobenzohydrazide?

The canonical SMILES for N'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]-4-chloro-3-nitrobenzohydrazide is CCCCOc1ccc(Nc2ncnc(NNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2[N+](=O)[O-])cc1.

What is the InChIKey of N'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]-4-chloro-3-nitrobenzohydrazide?

The InChIKey is DKJFKDGSUPCPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O6/c1-2-3-10-35-15-7-5-14(6-8-15)25-19-18(29(33)34)20(24-12-23-19)26-27-21(30)13-4-9-16(22)17(11-13)28(31)32/h4-9,11-12H,2-3,10H2,1H3,(H,27,30)(H2,23,24,25,26).

What are the key properties of N'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]-4-chloro-3-nitrobenzohydrazide?

N'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]-4-chloro-3-nitrobenzohydrazide has a molecular weight of 501.89 g/mol, XLogP of 4.63, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]-4-chloro-3-nitrobenzohydrazide is sourced from PubChem (CID 23495153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).