4-(4-aminophenyl)-6-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C25H27F3N4O5 — CID 70263509

About 4-(4-aminophenyl)-6-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

4-(4-aminophenyl)-6-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 70263509) has the molecular formula C25H27F3N4O5 and a molecular weight of 520.51 g/mol. Its IUPAC name is 4-(4-aminophenyl)-6-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

• Compound Name: 4-(4-aminophenyl)-6-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• PubChem CID: 70263509
• Molecular Formula: C25H27F3N4O5
• Molecular Weight: 520.51 g/mol
• Exact Mass: 520.19
• IUPAC Name: 4-(4-aminophenyl)-6-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• SMILES: Nc1ccc(C2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)N(CCOCCOCCO)C3)cc1
• InChI: InChI=1S/C25H27F3N4O5/c26-25(27,28)17-2-1-3-19(14-17)32-20-15-31(8-10-36-12-13-37-11-9-33)23(34)21(20)22(30-24(32)35)16-4-6-18(29)7-5-16/h1-7,14,22,33H,8-13,15,29H2,(H,30,35)
• InChIKey: BUPUSZJOVVMNGO-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 117.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.51
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-6-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The IUPAC name of 4-(4-aminophenyl)-6-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 70263509) is 4-(4-aminophenyl)-6-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

What is the SMILES notation for 4-(4-aminophenyl)-6-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The canonical SMILES for 4-(4-aminophenyl)-6-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is Nc1ccc(C2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)N(CCOCCOCCO)C3)cc1.

What is the InChIKey of 4-(4-aminophenyl)-6-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The InChIKey is BUPUSZJOVVMNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O5/c26-25(27,28)17-2-1-3-19(14-17)32-20-15-31(8-10-36-12-13-37-11-9-33)23(34)21(20)22(30-24(32)35)16-4-6-18(29)7-5-16/h1-7,14,22,33H,8-13,15,29H2,(H,30,35).

What are the key properties of 4-(4-aminophenyl)-6-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

4-(4-aminophenyl)-6-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 520.51 g/mol, XLogP of 2.68, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-aminophenyl)-6-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 70263509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).