4-bromo-2-chloro-6-[(E)-[(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol

C16H16BrClFN5O — CID 135491941

About 4-bromo-2-chloro-6-[(E)-[(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol

4-bromo-2-chloro-6-[(E)-[(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol (PubChem CID 135491941) has the molecular formula C16H16BrClFN5O and a molecular weight of 428.69 g/mol. Its IUPAC name is 4-bromo-2-chloro-6-[(E)-[(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol.

Molecular Properties

• Compound Name: 4-bromo-2-chloro-6-[(E)-[(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
• PubChem CID: 135491941
• Molecular Formula: C16H16BrClFN5O
• Molecular Weight: 428.69 g/mol
• Exact Mass: 427.02
• IUPAC Name: 4-bromo-2-chloro-6-[(E)-[(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
• SMILES: Oc1c(Cl)cc(Br)cc1/C=N/Nc1ncc(F)c(N2CCCCC2)n1
• InChI: InChI=1S/C16H16BrClFN5O/c17-11-6-10(14(25)12(18)7-11)8-21-23-16-20-9-13(19)15(22-16)24-4-2-1-3-5-24/h6-9,25H,1-5H2,(H,20,22,23)/b21-8+
• InChIKey: PDHKDULDZKQELC-ODCIPOBUSA-N
• XLogP: 4.17
• TPSA: 73.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.69
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', '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 4-bromo-2-chloro-6-[(E)-[(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol?

The IUPAC name of 4-bromo-2-chloro-6-[(E)-[(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol (CID 135491941) is 4-bromo-2-chloro-6-[(E)-[(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol.

What is the SMILES notation for 4-bromo-2-chloro-6-[(E)-[(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol?

The canonical SMILES for 4-bromo-2-chloro-6-[(E)-[(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol is Oc1c(Cl)cc(Br)cc1/C=N/Nc1ncc(F)c(N2CCCCC2)n1.

What is the InChIKey of 4-bromo-2-chloro-6-[(E)-[(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol?

The InChIKey is PDHKDULDZKQELC-ODCIPOBUSA-N. The full InChI is InChI=1S/C16H16BrClFN5O/c17-11-6-10(14(25)12(18)7-11)8-21-23-16-20-9-13(19)15(22-16)24-4-2-1-3-5-24/h6-9,25H,1-5H2,(H,20,22,23)/b21-8+.

What are the key properties of 4-bromo-2-chloro-6-[(E)-[(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol?

4-bromo-2-chloro-6-[(E)-[(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol has a molecular weight of 428.69 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-chloro-6-[(E)-[(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135491941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).