3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-1-(2-methoxyethyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid

C24H25F4N3O5 — CID 11168175

About 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-1-(2-methoxyethyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid

3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-1-(2-methoxyethyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 11168175) has the molecular formula C24H25F4N3O5 and a molecular weight of 511.47 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-1-(2-methoxyethyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-1-(2-methoxyethyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 11168175
• Molecular Formula: C24H25F4N3O5
• Molecular Weight: 511.47 g/mol
• Exact Mass: 511.17
• IUPAC Name: 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-1-(2-methoxyethyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid
• SMILES: COCCn1c(C)c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H24FN3O3.C2HF3O2/c1-15-20(17-10-6-7-11-18(17)23)21(27)26(22(28)25(15)12-13-29-2)14-19(24)16-8-4-3-5-9-16;3-2(4,5)1(6)7/h3-11,19H,12-14,24H2,1-2H3;(H,6,7)/t19-;/m0./s1
• InChIKey: IERFTYAGGJAWOV-FYZYNONXSA-N
• XLogP: 3.10
• TPSA: 116.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.47
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-1-(2-methoxyethyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-1-(2-methoxyethyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid (CID 11168175) is 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-1-(2-methoxyethyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-1-(2-methoxyethyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-1-(2-methoxyethyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid is COCCn1c(C)c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c1=O.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-1-(2-methoxyethyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid?

The InChIKey is IERFTYAGGJAWOV-FYZYNONXSA-N. The full InChI is InChI=1S/C22H24FN3O3.C2HF3O2/c1-15-20(17-10-6-7-11-18(17)23)21(27)26(22(28)25(15)12-13-29-2)14-19(24)16-8-4-3-5-9-16;3-2(4,5)1(6)7/h3-11,19H,12-14,24H2,1-2H3;(H,6,7)/t19-;/m0./s1.

What are the key properties of 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-1-(2-methoxyethyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid?

3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-1-(2-methoxyethyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 511.47 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-1-(2-methoxyethyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11168175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).