3-[4-[[6-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol

C24H21FN6O — CID 143471192

About 3-[4-[[6-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol

3-[4-[[6-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol (PubChem CID 143471192) has the molecular formula C24H21FN6O and a molecular weight of 428.47 g/mol. Its IUPAC name is 3-[4-[[6-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol.

Molecular Properties

• Compound Name: 3-[4-[[6-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol
• PubChem CID: 143471192
• Molecular Formula: C24H21FN6O
• Molecular Weight: 428.47 g/mol
• Exact Mass: 428.18
• IUPAC Name: 3-[4-[[6-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol
• SMILES: Cc1nc(N/N=C/c2ccc(Nc3ccc(-c4cccc(O)c4)cc3)c(C)n2)ncc1F
• InChI: InChI=1S/C24H21FN6O/c1-15-22(25)14-26-24(29-15)31-27-13-20-10-11-23(16(2)28-20)30-19-8-6-17(7-9-19)18-4-3-5-21(32)12-18/h3-14,30,32H,1-2H3,(H,26,29,31)/b27-13+
• InChIKey: RSHCHIZHBJIYSO-UVHMKAGCSA-N
• XLogP: 5.19
• TPSA: 95.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.47
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[4-[[6-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol?

The IUPAC name of 3-[4-[[6-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol (CID 143471192) is 3-[4-[[6-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol.

What is the SMILES notation for 3-[4-[[6-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol?

The canonical SMILES for 3-[4-[[6-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol is Cc1nc(N/N=C/c2ccc(Nc3ccc(-c4cccc(O)c4)cc3)c(C)n2)ncc1F.

What is the InChIKey of 3-[4-[[6-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol?

The InChIKey is RSHCHIZHBJIYSO-UVHMKAGCSA-N. The full InChI is InChI=1S/C24H21FN6O/c1-15-22(25)14-26-24(29-15)31-27-13-20-10-11-23(16(2)28-20)30-19-8-6-17(7-9-19)18-4-3-5-21(32)12-18/h3-14,30,32H,1-2H3,(H,26,29,31)/b27-13+.

What are the key properties of 3-[4-[[6-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol?

3-[4-[[6-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol has a molecular weight of 428.47 g/mol, XLogP of 5.19, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[6-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol is sourced from PubChem (CID 143471192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).