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

C25H22FN5O — CID 143430838

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

3-[4-[4-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol (PubChem CID 143430838) has the molecular formula C25H22FN5O and a molecular weight of 427.48 g/mol. Its IUPAC name is 3-[4-[4-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol.

Molecular Properties

• Compound Name: 3-[4-[4-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol
• PubChem CID: 143430838
• Molecular Formula: C25H22FN5O
• Molecular Weight: 427.48 g/mol
• Exact Mass: 427.18
• IUPAC Name: 3-[4-[4-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol
• SMILES: Cc1cc(Nc2ccc(-c3cccc(O)c3)cc2)ccc1/C=N/Nc1ncc(F)c(C)n1
• InChI: InChI=1S/C25H22FN5O/c1-16-12-22(11-8-20(16)14-28-31-25-27-15-24(26)17(2)29-25)30-21-9-6-18(7-10-21)19-4-3-5-23(32)13-19/h3-15,30,32H,1-2H3,(H,27,29,31)/b28-14+
• InChIKey: SJKYXDQHEJIYFY-CCVNUDIWSA-N
• XLogP: 5.79
• TPSA: 82.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.48
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[4-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol?

The IUPAC name of 3-[4-[4-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol (CID 143430838) is 3-[4-[4-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol.

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

The canonical SMILES for 3-[4-[4-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol is Cc1cc(Nc2ccc(-c3cccc(O)c3)cc2)ccc1/C=N/Nc1ncc(F)c(C)n1.

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

The InChIKey is SJKYXDQHEJIYFY-CCVNUDIWSA-N. The full InChI is InChI=1S/C25H22FN5O/c1-16-12-22(11-8-20(16)14-28-31-25-27-15-24(26)17(2)29-25)30-21-9-6-18(7-10-21)19-4-3-5-23(32)13-19/h3-15,30,32H,1-2H3,(H,27,29,31)/b28-14+.

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

3-[4-[4-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol has a molecular weight of 427.48 g/mol, XLogP of 5.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[(E)-[(5-fluoro-4-methylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol is sourced from PubChem (CID 143430838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).