1,3-benzodioxol-5-ylmethyl-[2-[[3-ethoxy-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-oxopropyl]amino]ethyl]azanium;2,2,2-trifluoroacetate

C25H29F3N6O6 — CID 87541369

About 1,3-benzodioxol-5-ylmethyl-[2-[[3-ethoxy-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-oxopropyl]amino]ethyl]azanium;2,2,2-trifluoroacetate

1,3-benzodioxol-5-ylmethyl-[2-[[3-ethoxy-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-oxopropyl]amino]ethyl]azanium;2,2,2-trifluoroacetate (PubChem CID 87541369) has the molecular formula C25H29F3N6O6 and a molecular weight of 566.54 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl-[2-[[3-ethoxy-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-oxopropyl]amino]ethyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 1,3-benzodioxol-5-ylmethyl-[2-[[3-ethoxy-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-oxopropyl]amino]ethyl]azanium;2,2,2-trifluoroacetate
• PubChem CID: 87541369
• Molecular Formula: C25H29F3N6O6
• Molecular Weight: 566.54 g/mol
• Exact Mass: 566.21
• IUPAC Name: 1,3-benzodioxol-5-ylmethyl-[2-[[3-ethoxy-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-oxopropyl]amino]ethyl]azanium;2,2,2-trifluoroacetate
• SMILES: CCOC(=O)CC(NCC[NH2+]Cc1ccc2c(c1)OCO2)c1cc(C)nc(-n2ccnc2)n1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C23H28N6O4.C2HF3O2/c1-3-31-22(30)12-18(19-10-16(2)27-23(28-19)29-9-8-25-14-29)26-7-6-24-13-17-4-5-20-21(11-17)33-15-32-20;3-2(4,5)1(6)7/h4-5,8-11,14,18,24,26H,3,6-7,12-13,15H2,1-2H3;(H,6,7)
• InChIKey: BHAZXAXYTDIVTM-UHFFFAOYSA-N
• XLogP: 0.35
• TPSA: 157.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.54
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl-[2-[[3-ethoxy-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-oxopropyl]amino]ethyl]azanium;2,2,2-trifluoroacetate?

The IUPAC name of 1,3-benzodioxol-5-ylmethyl-[2-[[3-ethoxy-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-oxopropyl]amino]ethyl]azanium;2,2,2-trifluoroacetate (CID 87541369) is 1,3-benzodioxol-5-ylmethyl-[2-[[3-ethoxy-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-oxopropyl]amino]ethyl]azanium;2,2,2-trifluoroacetate.

What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl-[2-[[3-ethoxy-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-oxopropyl]amino]ethyl]azanium;2,2,2-trifluoroacetate?

The canonical SMILES for 1,3-benzodioxol-5-ylmethyl-[2-[[3-ethoxy-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-oxopropyl]amino]ethyl]azanium;2,2,2-trifluoroacetate is CCOC(=O)CC(NCC[NH2+]Cc1ccc2c(c1)OCO2)c1cc(C)nc(-n2ccnc2)n1.O=C([O-])C(F)(F)F.

What is the InChIKey of 1,3-benzodioxol-5-ylmethyl-[2-[[3-ethoxy-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-oxopropyl]amino]ethyl]azanium;2,2,2-trifluoroacetate?

The InChIKey is BHAZXAXYTDIVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O4.C2HF3O2/c1-3-31-22(30)12-18(19-10-16(2)27-23(28-19)29-9-8-25-14-29)26-7-6-24-13-17-4-5-20-21(11-17)33-15-32-20;3-2(4,5)1(6)7/h4-5,8-11,14,18,24,26H,3,6-7,12-13,15H2,1-2H3;(H,6,7).

What are the key properties of 1,3-benzodioxol-5-ylmethyl-[2-[[3-ethoxy-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-oxopropyl]amino]ethyl]azanium;2,2,2-trifluoroacetate?

1,3-benzodioxol-5-ylmethyl-[2-[[3-ethoxy-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-oxopropyl]amino]ethyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 566.54 g/mol, XLogP of 0.35, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxol-5-ylmethyl-[2-[[3-ethoxy-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-oxopropyl]amino]ethyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 87541369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).