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

C28H24ClF4N3O4 — CID 11261692

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

3-[(2R)-2-amino-2-phenylethyl]-1-[(2-chlorophenyl)methyl]-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 11261692) has the molecular formula C28H24ClF4N3O4 and a molecular weight of 577.96 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-1-[(2-chlorophenyl)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-chlorophenyl)methyl]-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 11261692
• Molecular Formula: C28H24ClF4N3O4
• Molecular Weight: 577.96 g/mol
• Exact Mass: 577.14
• IUPAC Name: 3-[(2R)-2-amino-2-phenylethyl]-1-[(2-chlorophenyl)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)n1Cc1ccccc1Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H23ClFN3O2.C2HF3O2/c1-17-24(20-12-6-8-14-22(20)28)25(32)31(16-23(29)18-9-3-2-4-10-18)26(33)30(17)15-19-11-5-7-13-21(19)27;3-2(4,5)1(6)7/h2-14,23H,15-16,29H2,1H3;(H,6,7)/t23-;/m0./s1
• InChIKey: HIIGGUSXVWUKRS-BQAIUKQQSA-N
• XLogP: 5.16
• TPSA: 107.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.96
LogP ≤ 5	5.16
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-chlorophenyl)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-chlorophenyl)methyl]-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid (CID 11261692) is 3-[(2R)-2-amino-2-phenylethyl]-1-[(2-chlorophenyl)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-chlorophenyl)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-chlorophenyl)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)n1Cc1ccccc1Cl.O=C(O)C(F)(F)F.

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

The InChIKey is HIIGGUSXVWUKRS-BQAIUKQQSA-N. The full InChI is InChI=1S/C26H23ClFN3O2.C2HF3O2/c1-17-24(20-12-6-8-14-22(20)28)25(32)31(16-23(29)18-9-3-2-4-10-18)26(33)30(17)15-19-11-5-7-13-21(19)27;3-2(4,5)1(6)7/h2-14,23H,15-16,29H2,1H3;(H,6,7)/t23-;/m0./s1.

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

3-[(2R)-2-amino-2-phenylethyl]-1-[(2-chlorophenyl)methyl]-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 577.96 g/mol, XLogP of 5.16, 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-chlorophenyl)methyl]-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11261692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).