[4-[[4-[4-cyano-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid

C21H18F3N6O4P — CID 67480278

About [4-[[4-[4-cyano-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid

[4-[[4-[4-cyano-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid (PubChem CID 67480278) has the molecular formula C21H18F3N6O4P and a molecular weight of 506.38 g/mol. Its IUPAC name is [4-[[4-[4-cyano-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid.

Molecular Properties

• Compound Name: [4-[[4-[4-cyano-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
• PubChem CID: 67480278
• Molecular Formula: C21H18F3N6O4P
• Molecular Weight: 506.38 g/mol
• Exact Mass: 506.11
• IUPAC Name: [4-[[4-[4-cyano-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
• SMILES: CNC(=O)c1cc(C#N)ccc1Nc1nc(Nc2ccc(CP(=O)(O)O)cc2)ncc1C(F)(F)F
• InChI: InChI=1S/C21H18F3N6O4P/c1-26-19(31)15-8-13(9-25)4-7-17(15)29-18-16(21(22,23)24)10-27-20(30-18)28-14-5-2-12(3-6-14)11-35(32,33)34/h2-8,10H,11H2,1H3,(H,26,31)(H2,32,33,34)(H2,27,28,29,30)
• InChIKey: VEYYGEACEVYQKY-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 160.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.38
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	5
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 [4-[[4-[4-cyano-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid?

The IUPAC name of [4-[[4-[4-cyano-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid (CID 67480278) is [4-[[4-[4-cyano-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid.

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

The canonical SMILES for [4-[[4-[4-cyano-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid is CNC(=O)c1cc(C#N)ccc1Nc1nc(Nc2ccc(CP(=O)(O)O)cc2)ncc1C(F)(F)F.

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

The InChIKey is VEYYGEACEVYQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N6O4P/c1-26-19(31)15-8-13(9-25)4-7-17(15)29-18-16(21(22,23)24)10-27-20(30-18)28-14-5-2-12(3-6-14)11-35(32,33)34/h2-8,10H,11H2,1H3,(H,26,31)(H2,32,33,34)(H2,27,28,29,30).

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

[4-[[4-[4-cyano-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid has a molecular weight of 506.38 g/mol, XLogP of 3.89, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[4-cyano-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid is sourced from PubChem (CID 67480278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).