4-[2-[1-(dimethylamino)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]ethyl]phenoxy]butanoic acid

C33H33F4N3O5 — CID 59826753

About 4-[2-[1-(dimethylamino)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]ethyl]phenoxy]butanoic acid

4-[2-[1-(dimethylamino)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]ethyl]phenoxy]butanoic acid (PubChem CID 59826753) has the molecular formula C33H33F4N3O5 and a molecular weight of 627.64 g/mol. Its IUPAC name is 4-[2-[1-(dimethylamino)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]ethyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[1-(dimethylamino)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]ethyl]phenoxy]butanoic acid
• PubChem CID: 59826753
• Molecular Formula: C33H33F4N3O5
• Molecular Weight: 627.64 g/mol
• Exact Mass: 627.24
• IUPAC Name: 4-[2-[1-(dimethylamino)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]ethyl]phenoxy]butanoic acid
• SMILES: Cc1c(-c2ccccc2)c(=O)n(CC(c2ccccc2OCCCC(=O)O)N(C)C)c(=O)n1Cc1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C33H33F4N3O5/c1-21-30(22-11-5-4-6-12-22)31(43)40(32(44)39(21)19-24-25(33(35,36)37)14-9-15-26(24)34)20-27(38(2)3)23-13-7-8-16-28(23)45-18-10-17-29(41)42/h4-9,11-16,27H,10,17-20H2,1-3H3,(H,41,42)
• InChIKey: YJUQLWQEZFKDIU-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 93.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.64
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(dimethylamino)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]ethyl]phenoxy]butanoic acid?

The IUPAC name of 4-[2-[1-(dimethylamino)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]ethyl]phenoxy]butanoic acid (CID 59826753) is 4-[2-[1-(dimethylamino)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]ethyl]phenoxy]butanoic acid.

What is the SMILES notation for 4-[2-[1-(dimethylamino)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]ethyl]phenoxy]butanoic acid?

The canonical SMILES for 4-[2-[1-(dimethylamino)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]ethyl]phenoxy]butanoic acid is Cc1c(-c2ccccc2)c(=O)n(CC(c2ccccc2OCCCC(=O)O)N(C)C)c(=O)n1Cc1c(F)cccc1C(F)(F)F.

What is the InChIKey of 4-[2-[1-(dimethylamino)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]ethyl]phenoxy]butanoic acid?

The InChIKey is YJUQLWQEZFKDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F4N3O5/c1-21-30(22-11-5-4-6-12-22)31(43)40(32(44)39(21)19-24-25(33(35,36)37)14-9-15-26(24)34)20-27(38(2)3)23-13-7-8-16-28(23)45-18-10-17-29(41)42/h4-9,11-16,27H,10,17-20H2,1-3H3,(H,41,42).

What are the key properties of 4-[2-[1-(dimethylamino)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]ethyl]phenoxy]butanoic acid?

4-[2-[1-(dimethylamino)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]ethyl]phenoxy]butanoic acid has a molecular weight of 627.64 g/mol, XLogP of 5.74, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-(dimethylamino)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]ethyl]phenoxy]butanoic acid is sourced from PubChem (CID 59826753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).