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

C29H27F4N3O4 — CID 11284356

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

3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-(2-phenylethyl)pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 11284356) has the molecular formula C29H27F4N3O4 and a molecular weight of 557.54 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-(2-phenylethyl)pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-(2-phenylethyl)pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 11284356
• Molecular Formula: C29H27F4N3O4
• Molecular Weight: 557.54 g/mol
• Exact Mass: 557.19
• IUPAC Name: 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-(2-phenylethyl)pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid
• SMILES: Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1CCc1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H26FN3O2.C2HF3O2/c1-19-25(22-14-8-9-15-23(22)28)26(32)31(18-24(29)21-12-6-3-7-13-21)27(33)30(19)17-16-20-10-4-2-5-11-20;3-2(4,5)1(6)7/h2-15,24H,16-18,29H2,1H3;(H,6,7)/t24-;/m0./s1
• InChIKey: MLUKLLQGDVOHBO-JIDHJSLPSA-N
• XLogP: 4.70
• TPSA: 107.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.54
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-(2-phenylethyl)pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid (CID 11284356) is 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-(2-phenylethyl)pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-(2-phenylethyl)pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid is Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1CCc1ccccc1.O=C(O)C(F)(F)F.

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

The InChIKey is MLUKLLQGDVOHBO-JIDHJSLPSA-N. The full InChI is InChI=1S/C27H26FN3O2.C2HF3O2/c1-19-25(22-14-8-9-15-23(22)28)26(32)31(18-24(29)21-12-6-3-7-13-21)27(33)30(19)17-16-20-10-4-2-5-11-20;3-2(4,5)1(6)7/h2-15,24H,16-18,29H2,1H3;(H,6,7)/t24-;/m0./s1.

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

3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-(2-phenylethyl)pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 557.54 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-(2-phenylethyl)pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11284356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).