2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)anilino]phenol

C22H19ClF4N6O2 — CID 91495307

About 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)anilino]phenol

2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)anilino]phenol (PubChem CID 91495307) has the molecular formula C22H19ClF4N6O2 and a molecular weight of 510.88 g/mol. Its IUPAC name is 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)anilino]phenol.

Molecular Properties

• Compound Name: 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)anilino]phenol
• PubChem CID: 91495307
• Molecular Formula: C22H19ClF4N6O2
• Molecular Weight: 510.88 g/mol
• Exact Mass: 510.12
• IUPAC Name: 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)anilino]phenol
• SMILES: Oc1c(C/N=N/c2ncc(F)c(N3CCOCC3)n2)ccc(Nc2cccc(C(F)(F)F)c2)c1Cl
• InChI: InChI=1S/C22H19ClF4N6O2/c23-18-17(30-15-3-1-2-14(10-15)22(25,26)27)5-4-13(19(18)34)11-29-32-21-28-12-16(24)20(31-21)33-6-8-35-9-7-33/h1-5,10,12,30,34H,6-9,11H2/b32-29+
• InChIKey: PNSXALSZWSUVNE-UUDCSCGESA-N
• XLogP: 5.86
• TPSA: 95.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.88
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)anilino]phenol?

The IUPAC name of 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)anilino]phenol (CID 91495307) is 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)anilino]phenol.

What is the SMILES notation for 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)anilino]phenol?

The canonical SMILES for 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)anilino]phenol is Oc1c(C/N=N/c2ncc(F)c(N3CCOCC3)n2)ccc(Nc2cccc(C(F)(F)F)c2)c1Cl.

What is the InChIKey of 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)anilino]phenol?

The InChIKey is PNSXALSZWSUVNE-UUDCSCGESA-N. The full InChI is InChI=1S/C22H19ClF4N6O2/c23-18-17(30-15-3-1-2-14(10-15)22(25,26)27)5-4-13(19(18)34)11-29-32-21-28-12-16(24)20(31-21)33-6-8-35-9-7-33/h1-5,10,12,30,34H,6-9,11H2/b32-29+.

What are the key properties of 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)anilino]phenol?

2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)anilino]phenol has a molecular weight of 510.88 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)anilino]phenol is sourced from PubChem (CID 91495307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).