3-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-4-methoxyphenyl]benzoic acid;2,2,2-trifluoroacetic acid

C25H23F3N4O5 — CID 127043135

About 3-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-4-methoxyphenyl]benzoic acid;2,2,2-trifluoroacetic acid

3-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-4-methoxyphenyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 127043135) has the molecular formula C25H23F3N4O5 and a molecular weight of 516.48 g/mol. Its IUPAC name is 3-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-4-methoxyphenyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-4-methoxyphenyl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 127043135
• Molecular Formula: C25H23F3N4O5
• Molecular Weight: 516.48 g/mol
• Exact Mass: 516.16
• IUPAC Name: 3-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-4-methoxyphenyl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCc1nc(N)nc(N)c1C#CCc1cc(-c2cccc(C(=O)O)c2)ccc1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H22N4O3.C2HF3O2/c1-3-19-18(21(24)27-23(25)26-19)9-5-7-16-12-15(10-11-20(16)30-2)14-6-4-8-17(13-14)22(28)29;3-2(4,5)1(6)7/h4,6,8,10-13H,3,7H2,1-2H3,(H,28,29)(H4,24,25,26,27);(H,6,7)
• InChIKey: VRWZLXJTWSGKHG-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 161.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.48
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-4-methoxyphenyl]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-4-methoxyphenyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 127043135) is 3-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-4-methoxyphenyl]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-4-methoxyphenyl]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-4-methoxyphenyl]benzoic acid;2,2,2-trifluoroacetic acid is CCc1nc(N)nc(N)c1C#CCc1cc(-c2cccc(C(=O)O)c2)ccc1OC.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-4-methoxyphenyl]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is VRWZLXJTWSGKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3.C2HF3O2/c1-3-19-18(21(24)27-23(25)26-19)9-5-7-16-12-15(10-11-20(16)30-2)14-6-4-8-17(13-14)22(28)29;3-2(4,5)1(6)7/h4,6,8,10-13H,3,7H2,1-2H3,(H,28,29)(H4,24,25,26,27);(H,6,7).

What are the key properties of 3-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-4-methoxyphenyl]benzoic acid;2,2,2-trifluoroacetic acid?

3-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-4-methoxyphenyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 516.48 g/mol, XLogP of 3.80, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-4-methoxyphenyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127043135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).