ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;2,2,2-trifluoroacetic acid

C25H29F3N6O6 — CID 171930310

About ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;2,2,2-trifluoroacetic acid

ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;2,2,2-trifluoroacetic acid (PubChem CID 171930310) has the molecular formula C25H29F3N6O6 and a molecular weight of 566.54 g/mol. Its IUPAC name is ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 171930310
• Molecular Formula: C25H29F3N6O6
• Molecular Weight: 566.54 g/mol
• Exact Mass: 566.21
• IUPAC Name: ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;2,2,2-trifluoroacetic acid
• SMILES: CCOC(=O)CC(NCCNCc1ccc2c(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: 2.71
• TPSA: 149.72 Ų
• H-Bond Donors: 3
• 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	2.71
H-Bond Donors ≤ 5	3
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 ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;2,2,2-trifluoroacetic acid?

The IUPAC name of ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;2,2,2-trifluoroacetic acid (CID 171930310) is ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;2,2,2-trifluoroacetic acid is CCOC(=O)CC(NCCNCc1ccc2c(c1)OCO2)c1cc(C)nc(-n2ccnc2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;2,2,2-trifluoroacetic acid?

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 ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;2,2,2-trifluoroacetic acid?

ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 566.54 g/mol, XLogP of 2.71, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171930310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).