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

C25H16F3N5O — CID 168570932

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

6-oxo-4-phenyl-2-[2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile (PubChem CID 168570932) has the molecular formula C25H16F3N5O and a molecular weight of 459.43 g/mol. Its IUPAC name is 6-oxo-4-phenyl-2-[2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 6-oxo-4-phenyl-2-[2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
• PubChem CID: 168570932
• Molecular Formula: C25H16F3N5O
• Molecular Weight: 459.43 g/mol
• Exact Mass: 459.13
• IUPAC Name: 6-oxo-4-phenyl-2-[2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
• SMILES: N#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(-c3ccccc3C(F)(F)F)cc2)[nH]c1=O
• InChI: InChI=1S/C25H16F3N5O/c26-25(27,28)21-9-5-4-8-19(21)17-12-10-16(11-13-17)15-30-33-24-31-22(18-6-2-1-3-7-18)20(14-29)23(34)32-24/h1-13,15H,(H2,31,32,33,34)
• InChIKey: FQORICCVSVZABZ-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 93.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.43
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-oxo-4-phenyl-2-[2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile?

The IUPAC name of 6-oxo-4-phenyl-2-[2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile (CID 168570932) is 6-oxo-4-phenyl-2-[2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile.

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

The canonical SMILES for 6-oxo-4-phenyl-2-[2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(-c3ccccc3C(F)(F)F)cc2)[nH]c1=O.

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

The InChIKey is FQORICCVSVZABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N5O/c26-25(27,28)21-9-5-4-8-19(21)17-12-10-16(11-13-17)15-30-33-24-31-22(18-6-2-1-3-7-18)20(14-29)23(34)32-24/h1-13,15H,(H2,31,32,33,34).

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

6-oxo-4-phenyl-2-[2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile has a molecular weight of 459.43 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-oxo-4-phenyl-2-[2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168570932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).