2-chloro-4-[3-[difluoro(phosphanyl)methyl]phenyl]-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol

C22H20ClF3N5O2P — CID 138508473

About 2-chloro-4-[3-[difluoro(phosphanyl)methyl]phenyl]-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol

2-chloro-4-[3-[difluoro(phosphanyl)methyl]phenyl]-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol (PubChem CID 138508473) has the molecular formula C22H20ClF3N5O2P and a molecular weight of 509.86 g/mol. Its IUPAC name is 2-chloro-4-[3-[difluoro(phosphanyl)methyl]phenyl]-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol.

Molecular Properties

• Compound Name: 2-chloro-4-[3-[difluoro(phosphanyl)methyl]phenyl]-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
• PubChem CID: 138508473
• Molecular Formula: C22H20ClF3N5O2P
• Molecular Weight: 509.86 g/mol
• Exact Mass: 509.10
• IUPAC Name: 2-chloro-4-[3-[difluoro(phosphanyl)methyl]phenyl]-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
• SMILES: Oc1c(Cl)cc(-c2cccc(C(F)(F)P)c2)cc1/C=N\Nc1ncc(F)c(N2CCOCC2)n1
• InChI: InChI=1S/C22H20ClF3N5O2P/c23-17-10-14(13-2-1-3-16(9-13)22(25,26)34)8-15(19(17)32)11-28-30-21-27-12-18(24)20(29-21)31-4-6-33-7-5-31/h1-3,8-12,32H,4-7,34H2,(H,27,29,30)/b28-11-
• InChIKey: QWKRVSDXZYLTRI-FXMZOFOKSA-N
• XLogP: 4.85
• TPSA: 82.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.86
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[difluoro(phosphanyl)methyl]phenyl]-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol?

The IUPAC name of 2-chloro-4-[3-[difluoro(phosphanyl)methyl]phenyl]-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol (CID 138508473) is 2-chloro-4-[3-[difluoro(phosphanyl)methyl]phenyl]-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol.

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

The canonical SMILES for 2-chloro-4-[3-[difluoro(phosphanyl)methyl]phenyl]-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol is Oc1c(Cl)cc(-c2cccc(C(F)(F)P)c2)cc1/C=N\Nc1ncc(F)c(N2CCOCC2)n1.

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

The InChIKey is QWKRVSDXZYLTRI-FXMZOFOKSA-N. The full InChI is InChI=1S/C22H20ClF3N5O2P/c23-17-10-14(13-2-1-3-16(9-13)22(25,26)34)8-15(19(17)32)11-28-30-21-27-12-18(24)20(29-21)31-4-6-33-7-5-31/h1-3,8-12,32H,4-7,34H2,(H,27,29,30)/b28-11-.

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

2-chloro-4-[3-[difluoro(phosphanyl)methyl]phenyl]-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol has a molecular weight of 509.86 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[3-[difluoro(phosphanyl)methyl]phenyl]-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 138508473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).