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

C139H133F4N21O19 — CID 158739318

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

1-[2-[(dimethylamino)methyl]phenyl]-4-pyridin-2-ylbutane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-pyrimidin-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione (PubChem CID 158739318) has the molecular formula C139H133F4N21O19 and a molecular weight of 2477.71 g/mol. Its IUPAC name is 1-[2-[(dimethylamino)methyl]phenyl]-4-pyridin-2-ylbutane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-pyrimidin-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[2-[(dimethylamino)methyl]phenyl]-4-pyridin-2-ylbutane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-pyrimidin-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
• PubChem CID: 158739318
• Molecular Formula: C139H133F4N21O19
• Molecular Weight: 2477.71 g/mol
• Exact Mass: 2476.00
• IUPAC Name: 1-[2-[(dimethylamino)methyl]phenyl]-4-pyridin-2-ylbutane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-pyrimidin-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
• SMILES: CCc1ccccc1C(=O)CCC(=O)c1ccccn1.CCc1ccccc1C(=O)CCC(=O)c1ncccn1.CN(C)Cc1ccccc1C(=O)CCC(=O)c1ccccn1.CN(C)Cc1ccccc1C(=O)CCC(=O)c1ncccn1.COc1cccnc1C(=O)CCC(=O)c1ncccn1.Cc1cccnc1C(=O)CCC(=O)c1ccccc1.Cc1cccnc1C(=O)CCC(=O)c1ncccn1.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ncccn1.O=C(CCC(=O)c1ncccc1F)c1ncccn1
• InChI: InChI=1S/C18H20N2O2.C17H19N3O2.C17H17NO2.C16H16N2O2.C16H15NO2.C14H10F3N3O2.C14H13N3O3.C14H13N3O2.C13H10FN3O2/c1-20(2)13-14-7-3-4-8-15(14)17(21)10-11-18(22)16-9-5-6-12-19-16;1-20(2)12-13-6-3-4-7-14(13)15(21)8-9-16(22)17-18-10-5-11-19-17;1-2-13-7-3-4-8-14(13)16(19)10-11-17(20)15-9-5-6-12-18-15;1-2-12-6-3-4-7-13(12)14(19)8-9-15(20)16-17-10-5-11-18-16;1-12-6-5-11-17-16(12)15(19)10-9-14(18)13-7-3-2-4-8-13;15-14(16,17)9-3-1-6-18-12(9)10(21)4-5-11(22)13-19-7-2-8-20-13;1-20-12-4-2-7-15-13(12)10(18)5-6-11(19)14-16-8-3-9-17-14;1-10-4-2-7-15-13(10)11(18)5-6-12(19)14-16-8-3-9-17-14;14-9-3-1-6-15-12(9)10(18)4-5-11(19)13-16-7-2-8-17-13/h3-9,12H,10-11,13H2,1-2H3;3-7,10-11H,8-9,12H2,1-2H3;3-9,12H,2,10-11H2,1H3;3-7,10-11H,2,8-9H2,1H3;2-8,11H,9-10H2,1H3;1-3,6-8H,4-5H2;2-4,7-9H,5-6H2,1H3;2-4,7-9H,5-6H2,1H3;1-3,6-8H,4-5H2
• InChIKey: IMBVXUPUHAWNKS-UHFFFAOYSA-N
• XLogP: 23.33
• TPSA: 567.88 Ų
• H-Bond Acceptors: 40
• Rotatable Bonds: 52
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2477.71
LogP ≤ 5	23.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(dimethylamino)methyl]phenyl]-4-pyridin-2-ylbutane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-pyrimidin-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione (CID 158739318) is 1-[2-[(dimethylamino)methyl]phenyl]-4-pyridin-2-ylbutane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-pyrimidin-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione.

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

The canonical SMILES for 1-[2-[(dimethylamino)methyl]phenyl]-4-pyridin-2-ylbutane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-pyrimidin-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione is CCc1ccccc1C(=O)CCC(=O)c1ccccn1.CCc1ccccc1C(=O)CCC(=O)c1ncccn1.CN(C)Cc1ccccc1C(=O)CCC(=O)c1ccccn1.CN(C)Cc1ccccc1C(=O)CCC(=O)c1ncccn1.COc1cccnc1C(=O)CCC(=O)c1ncccn1.Cc1cccnc1C(=O)CCC(=O)c1ccccc1.Cc1cccnc1C(=O)CCC(=O)c1ncccn1.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ncccn1.O=C(CCC(=O)c1ncccc1F)c1ncccn1.

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

The InChIKey is IMBVXUPUHAWNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2.C17H19N3O2.C17H17NO2.C16H16N2O2.C16H15NO2.C14H10F3N3O2.C14H13N3O3.C14H13N3O2.C13H10FN3O2/c1-20(2)13-14-7-3-4-8-15(14)17(21)10-11-18(22)16-9-5-6-12-19-16;1-20(2)12-13-6-3-4-7-14(13)15(21)8-9-16(22)17-18-10-5-11-19-17;1-2-13-7-3-4-8-14(13)16(19)10-11-17(20)15-9-5-6-12-18-15;1-2-12-6-3-4-7-13(12)14(19)8-9-15(20)16-17-10-5-11-18-16;1-12-6-5-11-17-16(12)15(19)10-9-14(18)13-7-3-2-4-8-13;15-14(16,17)9-3-1-6-18-12(9)10(21)4-5-11(22)13-19-7-2-8-20-13;1-20-12-4-2-7-15-13(12)10(18)5-6-11(19)14-16-8-3-9-17-14;1-10-4-2-7-15-13(10)11(18)5-6-12(19)14-16-8-3-9-17-14;14-9-3-1-6-15-12(9)10(18)4-5-11(19)13-16-7-2-8-17-13/h3-9,12H,10-11,13H2,1-2H3;3-7,10-11H,8-9,12H2,1-2H3;3-9,12H,2,10-11H2,1H3;3-7,10-11H,2,8-9H2,1H3;2-8,11H,9-10H2,1H3;1-3,6-8H,4-5H2;2-4,7-9H,5-6H2,1H3;2-4,7-9H,5-6H2,1H3;1-3,6-8H,4-5H2.

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

1-[2-[(dimethylamino)methyl]phenyl]-4-pyridin-2-ylbutane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-pyrimidin-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione has a molecular weight of 2477.71 g/mol, XLogP of 23.33, 52 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(dimethylamino)methyl]phenyl]-4-pyridin-2-ylbutane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-pyrimidin-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione is sourced from PubChem (CID 158739318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).