2-[2-[(1S)-1-amino-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]propyl]phenoxy]acetic acid;ethyl 2-[2-[(1S)-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]-1-(methylamino)propyl]phenoxy]acetate;1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(3S)-3-(2-hydroxyphenyl)-3-(methylamino)propyl]-6-methyl-5-phenylpyrimidine-2,4-dione

C92H87F12N9O13 — CID 158925113

About 2-[2-[(1S)-1-amino-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]propyl]phenoxy]acetic acid;ethyl 2-[2-[(1S)-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]-1-(methylamino)propyl]phenoxy]acetate;1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(3S)-3-(2-hydroxyphenyl)-3-(methylamino)propyl]-6-methyl-5-phenylpyrimidine-2,4-dione

2-[2-[(1S)-1-amino-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]propyl]phenoxy]acetic acid;ethyl 2-[2-[(1S)-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]-1-(methylamino)propyl]phenoxy]acetate;1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(3S)-3-(2-hydroxyphenyl)-3-(methylamino)propyl]-6-methyl-5-phenylpyrimidine-2,4-dione (PubChem CID 158925113) has the molecular formula C92H87F12N9O13 and a molecular weight of 1754.73 g/mol. Its IUPAC name is 2-[2-[(1S)-1-amino-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]propyl]phenoxy]acetic acid;ethyl 2-[2-[(1S)-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]-1-(methylamino)propyl]phenoxy]acetate;1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(3S)-3-(2-hydroxyphenyl)-3-(methylamino)propyl]-6-methyl-5-phenylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 2-[2-[(1S)-1-amino-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]propyl]phenoxy]acetic acid;ethyl 2-[2-[(1S)-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]-1-(methylamino)propyl]phenoxy]acetate;1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(3S)-3-(2-hydroxyphenyl)-3-(methylamino)propyl]-6-methyl-5-phenylpyrimidine-2,4-dione
• PubChem CID: 158925113
• Molecular Formula: C92H87F12N9O13
• Molecular Weight: 1754.73 g/mol
• Exact Mass: 1753.62
• IUPAC Name: 2-[2-[(1S)-1-amino-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]propyl]phenoxy]acetic acid;ethyl 2-[2-[(1S)-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]-1-(methylamino)propyl]phenoxy]acetate;1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(3S)-3-(2-hydroxyphenyl)-3-(methylamino)propyl]-6-methyl-5-phenylpyrimidine-2,4-dione
• SMILES: CCOC(=O)COc1ccccc1[C@H](CCn1c(=O)c(-c2ccccc2)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)NC.CN[C@@H](CCn1c(=O)c(-c2ccccc2)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1O.Cc1c(-c2ccccc2)c(=O)n(CC[C@H](N)c2ccccc2OCC(=O)O)c(=O)n1Cc1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C33H33F4N3O5.C30H27F4N3O5.C29H27F4N3O3/c1-4-44-29(41)20-45-28-16-9-8-13-23(28)27(38-3)17-18-39-31(42)30(22-11-6-5-7-12-22)21(2)40(32(39)43)19-24-25(33(35,36)37)14-10-15-26(24)34;1-18-27(19-8-3-2-4-9-19)28(40)36(15-14-24(35)20-10-5-6-13-25(20)42-17-26(38)39)29(41)37(18)16-21-22(30(32,33)34)11-7-12-23(21)31;1-18-26(19-9-4-3-5-10-19)27(38)35(16-15-24(34-2)20-11-6-7-14-25(20)37)28(39)36(18)17-21-22(29(31,32)33)12-8-13-23(21)30/h5-16,27,38H,4,17-20H2,1-3H3;2-13,24H,14-17,35H2,1H3,(H,38,39);3-14,24,34,37H,15-17H2,1-2H3/t27-;2*24-/m000/s1
• InChIKey: JIIMTMKVYORDET-VQKYSOCUSA-N
• XLogP: 15.48
• TPSA: 284.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 30
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1754.73
LogP ≤ 5	15.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S)-1-amino-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]propyl]phenoxy]acetic acid;ethyl 2-[2-[(1S)-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]-1-(methylamino)propyl]phenoxy]acetate;1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(3S)-3-(2-hydroxyphenyl)-3-(methylamino)propyl]-6-methyl-5-phenylpyrimidine-2,4-dione?

The IUPAC name of 2-[2-[(1S)-1-amino-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]propyl]phenoxy]acetic acid;ethyl 2-[2-[(1S)-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]-1-(methylamino)propyl]phenoxy]acetate;1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(3S)-3-(2-hydroxyphenyl)-3-(methylamino)propyl]-6-methyl-5-phenylpyrimidine-2,4-dione (CID 158925113) is 2-[2-[(1S)-1-amino-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]propyl]phenoxy]acetic acid;ethyl 2-[2-[(1S)-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]-1-(methylamino)propyl]phenoxy]acetate;1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(3S)-3-(2-hydroxyphenyl)-3-(methylamino)propyl]-6-methyl-5-phenylpyrimidine-2,4-dione.

What is the SMILES notation for 2-[2-[(1S)-1-amino-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]propyl]phenoxy]acetic acid;ethyl 2-[2-[(1S)-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]-1-(methylamino)propyl]phenoxy]acetate;1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(3S)-3-(2-hydroxyphenyl)-3-(methylamino)propyl]-6-methyl-5-phenylpyrimidine-2,4-dione?

The canonical SMILES for 2-[2-[(1S)-1-amino-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]propyl]phenoxy]acetic acid;ethyl 2-[2-[(1S)-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]-1-(methylamino)propyl]phenoxy]acetate;1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(3S)-3-(2-hydroxyphenyl)-3-(methylamino)propyl]-6-methyl-5-phenylpyrimidine-2,4-dione is CCOC(=O)COc1ccccc1[C@H](CCn1c(=O)c(-c2ccccc2)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)NC.CN[C@@H](CCn1c(=O)c(-c2ccccc2)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1O.Cc1c(-c2ccccc2)c(=O)n(CC[C@H](N)c2ccccc2OCC(=O)O)c(=O)n1Cc1c(F)cccc1C(F)(F)F.

What is the InChIKey of 2-[2-[(1S)-1-amino-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]propyl]phenoxy]acetic acid;ethyl 2-[2-[(1S)-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]-1-(methylamino)propyl]phenoxy]acetate;1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(3S)-3-(2-hydroxyphenyl)-3-(methylamino)propyl]-6-methyl-5-phenylpyrimidine-2,4-dione?

The InChIKey is JIIMTMKVYORDET-VQKYSOCUSA-N. The full InChI is InChI=1S/C33H33F4N3O5.C30H27F4N3O5.C29H27F4N3O3/c1-4-44-29(41)20-45-28-16-9-8-13-23(28)27(38-3)17-18-39-31(42)30(22-11-6-5-7-12-22)21(2)40(32(39)43)19-24-25(33(35,36)37)14-10-15-26(24)34;1-18-27(19-8-3-2-4-9-19)28(40)36(15-14-24(35)20-10-5-6-13-25(20)42-17-26(38)39)29(41)37(18)16-21-22(30(32,33)34)11-7-12-23(21)31;1-18-26(19-9-4-3-5-10-19)27(38)35(16-15-24(34-2)20-11-6-7-14-25(20)37)28(39)36(18)17-21-22(29(31,32)33)12-8-13-23(21)30/h5-16,27,38H,4,17-20H2,1-3H3;2-13,24H,14-17,35H2,1H3,(H,38,39);3-14,24,34,37H,15-17H2,1-2H3/t27-;2*24-/m000/s1.

What are the key properties of 2-[2-[(1S)-1-amino-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]propyl]phenoxy]acetic acid;ethyl 2-[2-[(1S)-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]-1-(methylamino)propyl]phenoxy]acetate;1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(3S)-3-(2-hydroxyphenyl)-3-(methylamino)propyl]-6-methyl-5-phenylpyrimidine-2,4-dione?

2-[2-[(1S)-1-amino-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]propyl]phenoxy]acetic acid;ethyl 2-[2-[(1S)-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]-1-(methylamino)propyl]phenoxy]acetate;1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(3S)-3-(2-hydroxyphenyl)-3-(methylamino)propyl]-6-methyl-5-phenylpyrimidine-2,4-dione has a molecular weight of 1754.73 g/mol, XLogP of 15.48, 30 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(1S)-1-amino-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]propyl]phenoxy]acetic acid;ethyl 2-[2-[(1S)-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-phenylpyrimidin-1-yl]-1-(methylamino)propyl]phenoxy]acetate;1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(3S)-3-(2-hydroxyphenyl)-3-(methylamino)propyl]-6-methyl-5-phenylpyrimidine-2,4-dione is sourced from PubChem (CID 158925113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).