3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid

C27H32F3N5O5 — CID 44527873

About 3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid

3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527873) has the molecular formula C27H32F3N5O5 and a molecular weight of 563.58 g/mol. Its IUPAC name is 3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527873
• Molecular Formula: C27H32F3N5O5
• Molecular Weight: 563.58 g/mol
• Exact Mass: 563.24
• IUPAC Name: 3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccccc1CCNc1nc(C)cc(NCCC(=O)NCCOc2ccccc2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H31N5O3.C2HF3O2/c1-19-18-23(26-15-13-24(31)27-16-17-33-21-9-4-3-5-10-21)30-25(29-19)28-14-12-20-8-6-7-11-22(20)32-2;3-2(4,5)1(6)7/h3-11,18H,12-17H2,1-2H3,(H,27,31)(H2,26,28,29,30);(H,6,7)
• InChIKey: WFZZPAPDVCLKMX-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 134.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.58
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid (CID 44527873) is 3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid is COc1ccccc1CCNc1nc(C)cc(NCCC(=O)NCCOc2ccccc2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is WFZZPAPDVCLKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3.C2HF3O2/c1-19-18-23(26-15-13-24(31)27-16-17-33-21-9-4-3-5-10-21)30-25(29-19)28-14-12-20-8-6-7-11-22(20)32-2;3-2(4,5)1(6)7/h3-11,18H,12-17H2,1-2H3,(H,27,31)(H2,26,28,29,30);(H,6,7).

What are the key properties of 3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid?

3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 563.58 g/mol, XLogP of 4.08, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).