[hydroxy-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid

C20H19F3N5O5P — CID 67480041

About [hydroxy-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid

[hydroxy-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid (PubChem CID 67480041) has the molecular formula C20H19F3N5O5P and a molecular weight of 497.37 g/mol. Its IUPAC name is [hydroxy-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid.

Molecular Properties

• Compound Name: [hydroxy-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid
• PubChem CID: 67480041
• Molecular Formula: C20H19F3N5O5P
• Molecular Weight: 497.37 g/mol
• Exact Mass: 497.11
• IUPAC Name: [hydroxy-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid
• SMILES: CNC(=O)c1ccccc1Nc1nc(Nc2ccc(C(O)P(=O)(O)O)cc2)ncc1C(F)(F)F
• InChI: InChI=1S/C20H19F3N5O5P/c1-24-17(29)13-4-2-3-5-15(13)27-16-14(20(21,22)23)10-25-19(28-16)26-12-8-6-11(7-9-12)18(30)34(31,32)33/h2-10,18,30H,1H3,(H,24,29)(H2,31,32,33)(H2,25,26,27,28)
• InChIKey: UNJBUNRTHPCVQR-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 156.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.37
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid?

The IUPAC name of [hydroxy-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid (CID 67480041) is [hydroxy-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid.

What is the SMILES notation for [hydroxy-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid?

The canonical SMILES for [hydroxy-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(C(O)P(=O)(O)O)cc2)ncc1C(F)(F)F.

What is the InChIKey of [hydroxy-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid?

The InChIKey is UNJBUNRTHPCVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N5O5P/c1-24-17(29)13-4-2-3-5-15(13)27-16-14(20(21,22)23)10-25-19(28-16)26-12-8-6-11(7-9-12)18(30)34(31,32)33/h2-10,18,30H,1H3,(H,24,29)(H2,31,32,33)(H2,25,26,27,28).

What are the key properties of [hydroxy-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid?

[hydroxy-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid has a molecular weight of 497.37 g/mol, XLogP of 3.51, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [hydroxy-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid is sourced from PubChem (CID 67480041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).