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

C28H23ClF5N3O4 — CID 11456136

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

3-[(2R)-2-amino-2-phenylethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 11456136) has the molecular formula C28H23ClF5N3O4 and a molecular weight of 595.95 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[(2R)-2-amino-2-phenylethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 11456136
• Molecular Formula: C28H23ClF5N3O4
• Molecular Weight: 595.95 g/mol
• Exact Mass: 595.13
• IUPAC Name: 3-[(2R)-2-amino-2-phenylethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid
• SMILES: Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H22ClF2N3O2.C2HF3O2/c1-16-24(18-10-5-6-12-21(18)28)25(33)32(15-23(30)17-8-3-2-4-9-17)26(34)31(16)14-19-20(27)11-7-13-22(19)29;3-2(4,5)1(6)7/h2-13,23H,14-15,30H2,1H3;(H,6,7)/t23-;/m0./s1
• InChIKey: YXPRXNNENUJFIU-BQAIUKQQSA-N
• XLogP: 5.30
• TPSA: 107.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.95
LogP ≤ 5	5.30
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]-1-[(2-chloro-6-fluorophenyl)methyl]-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid (CID 11456136) is 3-[(2R)-2-amino-2-phenylethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid is Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1Cl.O=C(O)C(F)(F)F.

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

The InChIKey is YXPRXNNENUJFIU-BQAIUKQQSA-N. The full InChI is InChI=1S/C26H22ClF2N3O2.C2HF3O2/c1-16-24(18-10-5-6-12-21(18)28)25(33)32(15-23(30)17-8-3-2-4-9-17)26(34)31(16)14-19-20(27)11-7-13-22(19)29;3-2(4,5)1(6)7/h2-13,23H,14-15,30H2,1H3;(H,6,7)/t23-;/m0./s1.

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

3-[(2R)-2-amino-2-phenylethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 595.95 g/mol, XLogP of 5.30, 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]-1-[(2-chloro-6-fluorophenyl)methyl]-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11456136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).