3-[3-ethyl-4-(7-methoxyquinazolin-4-yl)oxy-2-methylphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid

C29H23F6N5O6 — CID 175783026

About 3-[3-ethyl-4-(7-methoxyquinazolin-4-yl)oxy-2-methylphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid

3-[3-ethyl-4-(7-methoxyquinazolin-4-yl)oxy-2-methylphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 175783026) has the molecular formula C29H23F6N5O6 and a molecular weight of 651.52 g/mol. Its IUPAC name is 3-[3-ethyl-4-(7-methoxyquinazolin-4-yl)oxy-2-methylphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[3-ethyl-4-(7-methoxyquinazolin-4-yl)oxy-2-methylphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 175783026
• Molecular Formula: C29H23F6N5O6
• Molecular Weight: 651.52 g/mol
• Exact Mass: 651.16
• IUPAC Name: 3-[3-ethyl-4-(7-methoxyquinazolin-4-yl)oxy-2-methylphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
• SMILES: CCc1c(Oc2ncnc3cc(OC)ccc23)ccc(N2C(=O)CN(c3cncc(C(F)(F)F)c3)C2=O)c1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H22F3N5O4.C2HF3O2/c1-4-19-15(2)22(7-8-23(19)39-25-20-6-5-18(38-3)10-21(20)32-14-33-25)35-24(36)13-34(26(35)37)17-9-16(11-31-12-17)27(28,29)30;3-2(4,5)1(6)7/h5-12,14H,4,13H2,1-3H3;(H,6,7)
• InChIKey: RCGDJBJTSCBRBT-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 135.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.52
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
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-[3-ethyl-4-(7-methoxyquinazolin-4-yl)oxy-2-methylphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[3-ethyl-4-(7-methoxyquinazolin-4-yl)oxy-2-methylphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid (CID 175783026) is 3-[3-ethyl-4-(7-methoxyquinazolin-4-yl)oxy-2-methylphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[3-ethyl-4-(7-methoxyquinazolin-4-yl)oxy-2-methylphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[3-ethyl-4-(7-methoxyquinazolin-4-yl)oxy-2-methylphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid is CCc1c(Oc2ncnc3cc(OC)ccc23)ccc(N2C(=O)CN(c3cncc(C(F)(F)F)c3)C2=O)c1C.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[3-ethyl-4-(7-methoxyquinazolin-4-yl)oxy-2-methylphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

The InChIKey is RCGDJBJTSCBRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O4.C2HF3O2/c1-4-19-15(2)22(7-8-23(19)39-25-20-6-5-18(38-3)10-21(20)32-14-33-25)35-24(36)13-34(26(35)37)17-9-16(11-31-12-17)27(28,29)30;3-2(4,5)1(6)7/h5-12,14H,4,13H2,1-3H3;(H,6,7).

What are the key properties of 3-[3-ethyl-4-(7-methoxyquinazolin-4-yl)oxy-2-methylphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

3-[3-ethyl-4-(7-methoxyquinazolin-4-yl)oxy-2-methylphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 651.52 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-ethyl-4-(7-methoxyquinazolin-4-yl)oxy-2-methylphenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175783026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).