2-[2-amino-5-phenyl-6-(trifluoromethyl)pyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol

C21H18F3N3O2 — CID 135582824

About 2-[2-amino-5-phenyl-6-(trifluoromethyl)pyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol

2-[2-amino-5-phenyl-6-(trifluoromethyl)pyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol (PubChem CID 135582824) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 2-[2-amino-5-phenyl-6-(trifluoromethyl)pyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol.

Molecular Properties

• Compound Name: 2-[2-amino-5-phenyl-6-(trifluoromethyl)pyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol
• PubChem CID: 135582824
• Molecular Formula: C21H18F3N3O2
• Molecular Weight: 401.39 g/mol
• Exact Mass: 401.14
• IUPAC Name: 2-[2-amino-5-phenyl-6-(trifluoromethyl)pyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol
• SMILES: C=C(C)COc1ccc(-c2nc(N)nc(C(F)(F)F)c2-c2ccccc2)c(O)c1
• InChI: InChI=1S/C21H18F3N3O2/c1-12(2)11-29-14-8-9-15(16(28)10-14)18-17(13-6-4-3-5-7-13)19(21(22,23)24)27-20(25)26-18/h3-10,28H,1,11H2,2H3,(H2,25,26,27)
• InChIKey: WJHCMAFXTKTTDP-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 81.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.39
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-phenyl-6-(trifluoromethyl)pyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol?

The IUPAC name of 2-[2-amino-5-phenyl-6-(trifluoromethyl)pyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol (CID 135582824) is 2-[2-amino-5-phenyl-6-(trifluoromethyl)pyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol.

What is the SMILES notation for 2-[2-amino-5-phenyl-6-(trifluoromethyl)pyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol?

The canonical SMILES for 2-[2-amino-5-phenyl-6-(trifluoromethyl)pyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol is C=C(C)COc1ccc(-c2nc(N)nc(C(F)(F)F)c2-c2ccccc2)c(O)c1.

What is the InChIKey of 2-[2-amino-5-phenyl-6-(trifluoromethyl)pyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol?

The InChIKey is WJHCMAFXTKTTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-12(2)11-29-14-8-9-15(16(28)10-14)18-17(13-6-4-3-5-7-13)19(21(22,23)24)27-20(25)26-18/h3-10,28H,1,11H2,2H3,(H2,25,26,27).

What are the key properties of 2-[2-amino-5-phenyl-6-(trifluoromethyl)pyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol?

2-[2-amino-5-phenyl-6-(trifluoromethyl)pyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol has a molecular weight of 401.39 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-5-phenyl-6-(trifluoromethyl)pyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol is sourced from PubChem (CID 135582824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).