1-[2-[(dimethylamino)methyl]phenyl]-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-fluorophenyl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-phenylbutane-1,4-dione;1-phenyl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione

C143H125F11N12O19 — CID 159389338

About 1-[2-[(dimethylamino)methyl]phenyl]-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-fluorophenyl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-phenylbutane-1,4-dione;1-phenyl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione

1-[2-[(dimethylamino)methyl]phenyl]-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-fluorophenyl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-phenylbutane-1,4-dione;1-phenyl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione (PubChem CID 159389338) has the molecular formula C143H125F11N12O19 and a molecular weight of 2524.62 g/mol. Its IUPAC name is 1-[2-[(dimethylamino)methyl]phenyl]-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-fluorophenyl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-phenylbutane-1,4-dione;1-phenyl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[2-[(dimethylamino)methyl]phenyl]-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-fluorophenyl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-phenylbutane-1,4-dione;1-phenyl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
• PubChem CID: 159389338
• Molecular Formula: C143H125F11N12O19
• Molecular Weight: 2524.62 g/mol
• Exact Mass: 2522.90
• IUPAC Name: 1-[2-[(dimethylamino)methyl]phenyl]-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-fluorophenyl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-phenylbutane-1,4-dione;1-phenyl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
• SMILES: CCc1ccccc1C(=O)CCC(=O)c1ncccn1.CN(C)Cc1ccccc1C(=O)CCC(=O)c1ncccn1.COc1cccnc1C(=O)CCC(=O)c1ccccc1.Cc1cccnc1C(=O)CCC(=O)c1ccccc1.Cc1cccnc1C(=O)CCC(=O)c1ccccc1F.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccccc1.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccccc1F.O=C(CCC(=O)c1ncccc1F)c1ccccc1.O=C(CCC(=O)c1ncccc1F)c1ccccc1F
• InChI: InChI=1S/C17H19N3O2.C16H11F4NO2.C16H12F3NO2.C16H14FNO2.C16H16N2O2.C16H15NO3.C16H15NO2.C15H11F2NO2.C15H12FNO2/c1-20(2)12-13-6-3-4-7-14(13)15(21)8-9-16(22)17-18-10-5-11-19-17;17-12-6-2-1-4-10(12)13(22)7-8-14(23)15-11(16(18,19)20)5-3-9-21-15;17-16(18,19)12-7-4-10-20-15(12)14(22)9-8-13(21)11-5-2-1-3-6-11;1-11-5-4-10-18-16(11)15(20)9-8-14(19)12-6-2-3-7-13(12)17;1-2-12-6-3-4-7-13(12)14(19)8-9-15(20)16-17-10-5-11-18-16;1-20-15-8-5-11-17-16(15)14(19)10-9-13(18)12-6-3-2-4-7-12;1-12-6-5-11-17-16(12)15(19)10-9-14(18)13-7-3-2-4-8-13;16-11-5-2-1-4-10(11)13(19)7-8-14(20)15-12(17)6-3-9-18-15;16-12-7-4-10-17-15(12)14(19)9-8-13(18)11-5-2-1-3-6-11/h3-7,10-11H,8-9,12H2,1-2H3;1-6,9H,7-8H2;1-7,10H,8-9H2;2-7,10H,8-9H2,1H3;3-7,10-11H,2,8-9H2,1H3;2-8,11H,9-10H2,1H3;2-8,11H,9-10H2,1H3;1-6,9H,7-8H2;1-7,10H,8-9H2
• InChIKey: LLXJPXKTWSFDNM-UHFFFAOYSA-N
• XLogP: 29.12
• TPSA: 461.52 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 49
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2524.62
LogP ≤ 5	29.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(dimethylamino)methyl]phenyl]-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-fluorophenyl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-phenylbutane-1,4-dione;1-phenyl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?

The IUPAC name of 1-[2-[(dimethylamino)methyl]phenyl]-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-fluorophenyl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-phenylbutane-1,4-dione;1-phenyl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione (CID 159389338) is 1-[2-[(dimethylamino)methyl]phenyl]-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-fluorophenyl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-phenylbutane-1,4-dione;1-phenyl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione.

What is the SMILES notation for 1-[2-[(dimethylamino)methyl]phenyl]-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-fluorophenyl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-phenylbutane-1,4-dione;1-phenyl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?

The canonical SMILES for 1-[2-[(dimethylamino)methyl]phenyl]-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-fluorophenyl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-phenylbutane-1,4-dione;1-phenyl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione is CCc1ccccc1C(=O)CCC(=O)c1ncccn1.CN(C)Cc1ccccc1C(=O)CCC(=O)c1ncccn1.COc1cccnc1C(=O)CCC(=O)c1ccccc1.Cc1cccnc1C(=O)CCC(=O)c1ccccc1.Cc1cccnc1C(=O)CCC(=O)c1ccccc1F.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccccc1.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccccc1F.O=C(CCC(=O)c1ncccc1F)c1ccccc1.O=C(CCC(=O)c1ncccc1F)c1ccccc1F.

What is the InChIKey of 1-[2-[(dimethylamino)methyl]phenyl]-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-fluorophenyl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-phenylbutane-1,4-dione;1-phenyl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?

The InChIKey is LLXJPXKTWSFDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2.C16H11F4NO2.C16H12F3NO2.C16H14FNO2.C16H16N2O2.C16H15NO3.C16H15NO2.C15H11F2NO2.C15H12FNO2/c1-20(2)12-13-6-3-4-7-14(13)15(21)8-9-16(22)17-18-10-5-11-19-17;17-12-6-2-1-4-10(12)13(22)7-8-14(23)15-11(16(18,19)20)5-3-9-21-15;17-16(18,19)12-7-4-10-20-15(12)14(22)9-8-13(21)11-5-2-1-3-6-11;1-11-5-4-10-18-16(11)15(20)9-8-14(19)12-6-2-3-7-13(12)17;1-2-12-6-3-4-7-13(12)14(19)8-9-15(20)16-17-10-5-11-18-16;1-20-15-8-5-11-17-16(15)14(19)10-9-13(18)12-6-3-2-4-7-12;1-12-6-5-11-17-16(12)15(19)10-9-14(18)13-7-3-2-4-8-13;16-11-5-2-1-4-10(11)13(19)7-8-14(20)15-12(17)6-3-9-18-15;16-12-7-4-10-17-15(12)14(19)9-8-13(18)11-5-2-1-3-6-11/h3-7,10-11H,8-9,12H2,1-2H3;1-6,9H,7-8H2;1-7,10H,8-9H2;2-7,10H,8-9H2,1H3;3-7,10-11H,2,8-9H2,1H3;2-8,11H,9-10H2,1H3;2-8,11H,9-10H2,1H3;1-6,9H,7-8H2;1-7,10H,8-9H2.

What are the key properties of 1-[2-[(dimethylamino)methyl]phenyl]-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-fluorophenyl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-phenylbutane-1,4-dione;1-phenyl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?

1-[2-[(dimethylamino)methyl]phenyl]-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-fluorophenyl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-phenylbutane-1,4-dione;1-phenyl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione has a molecular weight of 2524.62 g/mol, XLogP of 29.12, 49 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(dimethylamino)methyl]phenyl]-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-fluorophenyl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-phenylbutane-1,4-dione;1-phenyl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione is sourced from PubChem (CID 159389338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).