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

C19H10BrF3N6O4 — CID 168571653

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

2-[2-[[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168571653) has the molecular formula C19H10BrF3N6O4 and a molecular weight of 523.23 g/mol. Its IUPAC name is 2-[2-[[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-[[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
• PubChem CID: 168571653
• Molecular Formula: C19H10BrF3N6O4
• Molecular Weight: 523.23 g/mol
• Exact Mass: 521.99
• IUPAC Name: 2-[2-[[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
• SMILES: N#Cc1c(-c2ccccc2)nc(NN=Cc2cc(Br)c(OC(F)(F)F)c([N+](=O)[O-])c2)[nH]c1=O
• InChI: InChI=1S/C19H10BrF3N6O4/c20-13-6-10(7-14(29(31)32)16(13)33-19(21,22)23)9-25-28-18-26-15(11-4-2-1-3-5-11)12(8-24)17(30)27-18/h1-7,9H,(H2,26,27,28,30)
• InChIKey: AFNMWLLBARBEQW-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 146.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.23
LogP ≤ 5	4.32
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-bromo-5-nitro-4-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?

The IUPAC name of 2-[2-[[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168571653) is 2-[2-[[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

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

The canonical SMILES for 2-[2-[[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(NN=Cc2cc(Br)c(OC(F)(F)F)c([N+](=O)[O-])c2)[nH]c1=O.

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

The InChIKey is AFNMWLLBARBEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10BrF3N6O4/c20-13-6-10(7-14(29(31)32)16(13)33-19(21,22)23)9-25-28-18-26-15(11-4-2-1-3-5-11)12(8-24)17(30)27-18/h1-7,9H,(H2,26,27,28,30).

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

2-[2-[[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 523.23 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168571653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).