4-bromo-2-chloro-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-morpholin-4-ylphenol

C19H21BrClFN6O3 — CID 135611178

About 4-bromo-2-chloro-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-morpholin-4-ylphenol

4-bromo-2-chloro-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-morpholin-4-ylphenol (PubChem CID 135611178) has the molecular formula C19H21BrClFN6O3 and a molecular weight of 515.77 g/mol. Its IUPAC name is 4-bromo-2-chloro-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-morpholin-4-ylphenol.

Molecular Properties

• Compound Name: 4-bromo-2-chloro-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-morpholin-4-ylphenol
• PubChem CID: 135611178
• Molecular Formula: C19H21BrClFN6O3
• Molecular Weight: 515.77 g/mol
• Exact Mass: 514.05
• IUPAC Name: 4-bromo-2-chloro-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-morpholin-4-ylphenol
• SMILES: Oc1c(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)cc(Br)c(N2CCOCC2)c1Cl
• InChI: InChI=1S/C19H21BrClFN6O3/c20-13-9-12(17(29)15(21)16(13)27-1-5-30-6-2-27)10-24-26-19-23-11-14(22)18(25-19)28-3-7-31-8-4-28/h9-11,29H,1-8H2,(H,23,25,26)/b24-10-
• InChIKey: XTAUQSUCOCAZEN-VROXFSQNSA-N
• XLogP: 2.86
• TPSA: 95.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.77
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-morpholin-4-ylphenol?

The IUPAC name of 4-bromo-2-chloro-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-morpholin-4-ylphenol (CID 135611178) is 4-bromo-2-chloro-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-morpholin-4-ylphenol.

What is the SMILES notation for 4-bromo-2-chloro-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-morpholin-4-ylphenol?

The canonical SMILES for 4-bromo-2-chloro-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-morpholin-4-ylphenol is Oc1c(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)cc(Br)c(N2CCOCC2)c1Cl.

What is the InChIKey of 4-bromo-2-chloro-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-morpholin-4-ylphenol?

The InChIKey is XTAUQSUCOCAZEN-VROXFSQNSA-N. The full InChI is InChI=1S/C19H21BrClFN6O3/c20-13-9-12(17(29)15(21)16(13)27-1-5-30-6-2-27)10-24-26-19-23-11-14(22)18(25-19)28-3-7-31-8-4-28/h9-11,29H,1-8H2,(H,23,25,26)/b24-10-.

What are the key properties of 4-bromo-2-chloro-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-morpholin-4-ylphenol?

4-bromo-2-chloro-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-morpholin-4-ylphenol has a molecular weight of 515.77 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-chloro-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-morpholin-4-ylphenol is sourced from PubChem (CID 135611178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).