2,4-dichloro-N'-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzohydrazide

C18H11Cl2F3N6O4 — CID 22536432

About 2,4-dichloro-N'-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzohydrazide

2,4-dichloro-N'-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzohydrazide (PubChem CID 22536432) has the molecular formula C18H11Cl2F3N6O4 and a molecular weight of 503.22 g/mol. Its IUPAC name is 2,4-dichloro-N'-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzohydrazide.

Molecular Properties

• Compound Name: 2,4-dichloro-N'-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzohydrazide
• PubChem CID: 22536432
• Molecular Formula: C18H11Cl2F3N6O4
• Molecular Weight: 503.22 g/mol
• Exact Mass: 502.02
• IUPAC Name: 2,4-dichloro-N'-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzohydrazide
• SMILES: O=C(NNc1ncnc(Nc2ccc(OC(F)(F)F)cc2)c1[N+](=O)[O-])c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C18H11Cl2F3N6O4/c19-9-1-6-12(13(20)7-9)17(30)28-27-16-14(29(31)32)15(24-8-25-16)26-10-2-4-11(5-3-10)33-18(21,22)23/h1-8H,(H,28,30)(H2,24,25,26,27)
• InChIKey: MJWYEUJXPSPYEW-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 131.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.22
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 2,4-dichloro-N'-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzohydrazide?

The IUPAC name of 2,4-dichloro-N'-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzohydrazide (CID 22536432) is 2,4-dichloro-N'-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzohydrazide.

What is the SMILES notation for 2,4-dichloro-N'-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzohydrazide?

The canonical SMILES for 2,4-dichloro-N'-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzohydrazide is O=C(NNc1ncnc(Nc2ccc(OC(F)(F)F)cc2)c1[N+](=O)[O-])c1ccc(Cl)cc1Cl.

What is the InChIKey of 2,4-dichloro-N'-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzohydrazide?

The InChIKey is MJWYEUJXPSPYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2F3N6O4/c19-9-1-6-12(13(20)7-9)17(30)28-27-16-14(29(31)32)15(24-8-25-16)26-10-2-4-11(5-3-10)33-18(21,22)23/h1-8H,(H,28,30)(H2,24,25,26,27).

What are the key properties of 2,4-dichloro-N'-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzohydrazide?

2,4-dichloro-N'-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzohydrazide has a molecular weight of 503.22 g/mol, XLogP of 5.09, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N'-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22536432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).