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-pyrimidin-2-ylbutane-1,4-dione;1-pyrimidin-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione

C123H118F4N20O17 — CID 158960259

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-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-pyrimidin-2-ylbutane-1,4-dione;1-pyrimidin-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione (PubChem CID 158960259) has the molecular formula C123H118F4N20O17 and a molecular weight of 2224.41 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-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-pyrimidin-2-ylbutane-1,4-dione;1-pyrimidin-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
• PubChem CID: 158960259
• Molecular Formula: C123H118F4N20O17
• Molecular Weight: 2224.41 g/mol
• Exact Mass: 2222.89
• 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-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)c1ncccn1.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ncccn1.O=C(CCC(=O)c1ncccc1F)c1ncccn1
• InChI: InChI=1S/C18H20N2O2.C17H19N3O2.C17H17NO2.C16H16N2O2.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;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;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: JMNKIOCKNGITJZ-UHFFFAOYSA-N
• XLogP: 20.09
• TPSA: 520.85 Ų
• H-Bond Acceptors: 37
• Rotatable Bonds: 47
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2224.41
LogP ≤ 5	20.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	37

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-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-pyrimidin-2-ylbutane-1,4-dione;1-pyrimidin-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione (CID 158960259) 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-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-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-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)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-pyrimidin-2-ylbutane-1,4-dione;1-pyrimidin-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?

The InChIKey is JMNKIOCKNGITJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2.C17H19N3O2.C17H17NO2.C16H16N2O2.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;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;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-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-pyrimidin-2-ylbutane-1,4-dione;1-pyrimidin-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione has a molecular weight of 2224.41 g/mol, XLogP of 20.09, 47 rotatable bonds, 0 hydrogen bond donors, and 37 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-pyrimidin-2-ylbutane-1,4-dione;1-pyrimidin-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione is sourced from PubChem (CID 158960259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).