2-[2-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C26H20IN5O3 — CID 168570959

About 2-[2-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168570959) has the molecular formula C26H20IN5O3 and a molecular weight of 577.38 g/mol. Its IUPAC name is 2-[2-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
• PubChem CID: 168570959
• Molecular Formula: C26H20IN5O3
• Molecular Weight: 577.38 g/mol
• Exact Mass: 577.06
• IUPAC Name: 2-[2-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
• SMILES: COc1ccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1COc1ccc(I)cc1
• InChI: InChI=1S/C26H20IN5O3/c1-34-23-12-7-17(13-19(23)16-35-21-10-8-20(27)9-11-21)15-29-32-26-30-24(18-5-3-2-4-6-18)22(14-28)25(33)31-26/h2-13,15H,16H2,1H3,(H2,30,31,32,33)
• InChIKey: ILRIDPMKDWGUJP-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 112.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.38
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?

The IUPAC name of 2-[2-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168570959) is 2-[2-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

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

The canonical SMILES for 2-[2-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is COc1ccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1COc1ccc(I)cc1.

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

The InChIKey is ILRIDPMKDWGUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20IN5O3/c1-34-23-12-7-17(13-19(23)16-35-21-10-8-20(27)9-11-21)15-29-32-26-30-24(18-5-3-2-4-6-18)22(14-28)25(33)31-26/h2-13,15H,16H2,1H3,(H2,30,31,32,33).

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

2-[2-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 577.38 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168570959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).