ethyl 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoate;2,2,2-trifluoroacetic acid

C19H28F3N6O7P — CID 171923212

About ethyl 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoate;2,2,2-trifluoroacetic acid

ethyl 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoate;2,2,2-trifluoroacetic acid (PubChem CID 171923212) has the molecular formula C19H28F3N6O7P and a molecular weight of 540.44 g/mol. Its IUPAC name is ethyl 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: ethyl 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 171923212
• Molecular Formula: C19H28F3N6O7P
• Molecular Weight: 540.44 g/mol
• Exact Mass: 540.17
• IUPAC Name: ethyl 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoate;2,2,2-trifluoroacetic acid
• SMILES: CCOC(=O)C(Cc1cn(Cc2cnc(C)nc2N)nn1)P(=O)(OCC)OCC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H27N6O5P.C2HF3O2/c1-5-26-17(24)15(29(25,27-6-2)28-7-3)8-14-11-23(22-21-14)10-13-9-19-12(4)20-16(13)18;3-2(4,5)1(6)7/h9,11,15H,5-8,10H2,1-4H3,(H2,18,19,20);(H,6,7)
• InChIKey: YWCPVLWTWGQNFW-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 181.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.44
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoate;2,2,2-trifluoroacetic acid?

The IUPAC name of ethyl 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoate;2,2,2-trifluoroacetic acid (CID 171923212) is ethyl 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for ethyl 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for ethyl 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoate;2,2,2-trifluoroacetic acid is CCOC(=O)C(Cc1cn(Cc2cnc(C)nc2N)nn1)P(=O)(OCC)OCC.O=C(O)C(F)(F)F.

What is the InChIKey of ethyl 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoate;2,2,2-trifluoroacetic acid?

The InChIKey is YWCPVLWTWGQNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N6O5P.C2HF3O2/c1-5-26-17(24)15(29(25,27-6-2)28-7-3)8-14-11-23(22-21-14)10-13-9-19-12(4)20-16(13)18;3-2(4,5)1(6)7/h9,11,15H,5-8,10H2,1-4H3,(H2,18,19,20);(H,6,7).

What are the key properties of ethyl 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoate;2,2,2-trifluoroacetic acid?

ethyl 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoate;2,2,2-trifluoroacetic acid has a molecular weight of 540.44 g/mol, XLogP of 2.38, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171923212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).