3-[4-(6-aminopyrimidin-4-yl)oxy-2-propan-2-ylphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid

C24H20F6N6O5 — CID 175783114

About 3-[4-(6-aminopyrimidin-4-yl)oxy-2-propan-2-ylphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid

3-[4-(6-aminopyrimidin-4-yl)oxy-2-propan-2-ylphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 175783114) has the molecular formula C24H20F6N6O5 and a molecular weight of 586.45 g/mol. Its IUPAC name is 3-[4-(6-aminopyrimidin-4-yl)oxy-2-propan-2-ylphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[4-(6-aminopyrimidin-4-yl)oxy-2-propan-2-ylphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 175783114
• Molecular Formula: C24H20F6N6O5
• Molecular Weight: 586.45 g/mol
• Exact Mass: 586.14
• IUPAC Name: 3-[4-(6-aminopyrimidin-4-yl)oxy-2-propan-2-ylphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
• SMILES: CC(C)c1cc(Oc2cc(N)ncn2)ccc1N1C(=O)CN(c2cncc(C(F)(F)F)c2)C1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H19F3N6O3.C2HF3O2/c1-12(2)16-6-15(34-19-7-18(26)28-11-29-19)3-4-17(16)31-20(32)10-30(21(31)33)14-5-13(8-27-9-14)22(23,24)25;3-2(4,5)1(6)7/h3-9,11-12H,10H2,1-2H3,(H2,26,28,29);(H,6,7)
• InChIKey: JWIOJSGAVMYHBZ-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 151.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.45
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-aminopyrimidin-4-yl)oxy-2-propan-2-ylphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[4-(6-aminopyrimidin-4-yl)oxy-2-propan-2-ylphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid (CID 175783114) is 3-[4-(6-aminopyrimidin-4-yl)oxy-2-propan-2-ylphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[4-(6-aminopyrimidin-4-yl)oxy-2-propan-2-ylphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[4-(6-aminopyrimidin-4-yl)oxy-2-propan-2-ylphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid is CC(C)c1cc(Oc2cc(N)ncn2)ccc1N1C(=O)CN(c2cncc(C(F)(F)F)c2)C1=O.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[4-(6-aminopyrimidin-4-yl)oxy-2-propan-2-ylphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

The InChIKey is JWIOJSGAVMYHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O3.C2HF3O2/c1-12(2)16-6-15(34-19-7-18(26)28-11-29-19)3-4-17(16)31-20(32)10-30(21(31)33)14-5-13(8-27-9-14)22(23,24)25;3-2(4,5)1(6)7/h3-9,11-12H,10H2,1-2H3,(H2,26,28,29);(H,6,7).

What are the key properties of 3-[4-(6-aminopyrimidin-4-yl)oxy-2-propan-2-ylphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

3-[4-(6-aminopyrimidin-4-yl)oxy-2-propan-2-ylphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 586.45 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(6-aminopyrimidin-4-yl)oxy-2-propan-2-ylphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175783114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).