[1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-methylbutan-2-yl]-hydroxy-oxophosphanium

C16H17ClF3N3O2P+ — CID 87326899

About [1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-methylbutan-2-yl]-hydroxy-oxophosphanium

[1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-methylbutan-2-yl]-hydroxy-oxophosphanium (PubChem CID 87326899) has the molecular formula C16H17ClF3N3O2P+ and a molecular weight of 406.75 g/mol. Its IUPAC name is [1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-methylbutan-2-yl]-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-methylbutan-2-yl]-hydroxy-oxophosphanium
• PubChem CID: 87326899
• Molecular Formula: C16H17ClF3N3O2P+
• Molecular Weight: 406.75 g/mol
• Exact Mass: 406.07
• IUPAC Name: [1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-methylbutan-2-yl]-hydroxy-oxophosphanium
• SMILES: CCC(C)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Cl)n2)cc1)[P+](=O)O
• InChI: InChI=1S/C16H16ClF3N3O2P/c1-3-15(2,26(24)25)8-10-4-6-11(7-5-10)22-14-21-9-12(13(17)23-14)16(18,19)20/h4-7,9H,3,8H2,1-2H3,(H-,21,22,23,24,25)/p+1
• InChIKey: PGVBUSOSZMLIBL-UHFFFAOYSA-O
• XLogP: 5.34
• TPSA: 75.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.75
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-methylbutan-2-yl]-hydroxy-oxophosphanium?

The IUPAC name of [1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-methylbutan-2-yl]-hydroxy-oxophosphanium (CID 87326899) is [1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-methylbutan-2-yl]-hydroxy-oxophosphanium.

What is the SMILES notation for [1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-methylbutan-2-yl]-hydroxy-oxophosphanium?

The canonical SMILES for [1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-methylbutan-2-yl]-hydroxy-oxophosphanium is CCC(C)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Cl)n2)cc1)[P+](=O)O.

What is the InChIKey of [1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-methylbutan-2-yl]-hydroxy-oxophosphanium?

The InChIKey is PGVBUSOSZMLIBL-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16ClF3N3O2P/c1-3-15(2,26(24)25)8-10-4-6-11(7-5-10)22-14-21-9-12(13(17)23-14)16(18,19)20/h4-7,9H,3,8H2,1-2H3,(H-,21,22,23,24,25)/p+1.

What are the key properties of [1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-methylbutan-2-yl]-hydroxy-oxophosphanium?

[1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-methylbutan-2-yl]-hydroxy-oxophosphanium has a molecular weight of 406.75 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-methylbutan-2-yl]-hydroxy-oxophosphanium is sourced from PubChem (CID 87326899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).