2-[2-[[3-nitro-4-[3-(trifluoromethyl)phenoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C25H15F3N6O4 — CID 168571419

About 2-[2-[[3-nitro-4-[3-(trifluoromethyl)phenoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-[[3-nitro-4-[3-(trifluoromethyl)phenoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168571419) has the molecular formula C25H15F3N6O4 and a molecular weight of 520.43 g/mol. Its IUPAC name is 2-[2-[[3-nitro-4-[3-(trifluoromethyl)phenoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-[[3-nitro-4-[3-(trifluoromethyl)phenoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
• PubChem CID: 168571419
• Molecular Formula: C25H15F3N6O4
• Molecular Weight: 520.43 g/mol
• Exact Mass: 520.11
• IUPAC Name: 2-[2-[[3-nitro-4-[3-(trifluoromethyl)phenoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
• SMILES: N#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(Oc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)[nH]c1=O
• InChI: InChI=1S/C25H15F3N6O4/c26-25(27,28)17-7-4-8-18(12-17)38-21-10-9-15(11-20(21)34(36)37)14-30-33-24-31-22(16-5-2-1-3-6-16)19(13-29)23(35)32-24/h1-12,14H,(H2,31,32,33,35)
• InChIKey: ZSZYWDQPLWZRRD-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 146.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.43
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 2-[2-[[3-nitro-4-[3-(trifluoromethyl)phenoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?

The IUPAC name of 2-[2-[[3-nitro-4-[3-(trifluoromethyl)phenoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168571419) is 2-[2-[[3-nitro-4-[3-(trifluoromethyl)phenoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[2-[[3-nitro-4-[3-(trifluoromethyl)phenoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[2-[[3-nitro-4-[3-(trifluoromethyl)phenoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(Oc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)[nH]c1=O.

What is the InChIKey of 2-[2-[[3-nitro-4-[3-(trifluoromethyl)phenoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?

The InChIKey is ZSZYWDQPLWZRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F3N6O4/c26-25(27,28)17-7-4-8-18(12-17)38-21-10-9-15(11-20(21)34(36)37)14-30-33-24-31-22(16-5-2-1-3-6-16)19(13-29)23(35)32-24/h1-12,14H,(H2,31,32,33,35).

What are the key properties of 2-[2-[[3-nitro-4-[3-(trifluoromethyl)phenoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?

2-[2-[[3-nitro-4-[3-(trifluoromethyl)phenoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 520.43 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-nitro-4-[3-(trifluoromethyl)phenoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168571419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).