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

C29H27F4N3O4 — CID 11272934

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

3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[(2-methylphenyl)methyl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 11272934) 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-methylphenyl)methyl]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-methylphenyl)methyl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 11272934
• 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-methylphenyl)methyl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccccc1Cn1c(C)c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H26FN3O2.C2HF3O2/c1-18-10-6-7-13-21(18)16-30-19(2)25(22-14-8-9-15-23(22)28)26(32)31(27(30)33)17-24(29)20-11-4-3-5-12-20;3-2(4,5)1(6)7/h3-15,24H,16-17,29H2,1-2H3;(H,6,7)/t24-;/m0./s1
• InChIKey: OLTULMYTNNSGHW-JIDHJSLPSA-N
• XLogP: 4.81
• TPSA: 107.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.54
LogP ≤ 5	4.81
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-methylphenyl)methyl]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-methylphenyl)methyl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid (CID 11272934) is 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[(2-methylphenyl)methyl]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-methylphenyl)methyl]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-methylphenyl)methyl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid is Cc1ccccc1Cn1c(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)-6-methyl-1-[(2-methylphenyl)methyl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid?

The InChIKey is OLTULMYTNNSGHW-JIDHJSLPSA-N. The full InChI is InChI=1S/C27H26FN3O2.C2HF3O2/c1-18-10-6-7-13-21(18)16-30-19(2)25(22-14-8-9-15-23(22)28)26(32)31(27(30)33)17-24(29)20-11-4-3-5-12-20;3-2(4,5)1(6)7/h3-15,24H,16-17,29H2,1-2H3;(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-methylphenyl)methyl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid?

3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[(2-methylphenyl)methyl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 557.54 g/mol, XLogP of 4.81, 6 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-methylphenyl)methyl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11272934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).