1-(2-fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(2-methylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione

C125H112F6N12O21 — CID 159549360

About 1-(2-fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(2-methylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione

1-(2-fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(2-methylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione (PubChem CID 159549360) has the molecular formula C125H112F6N12O21 and a molecular weight of 2232.32 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(2-methylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione.

Molecular Properties

• Compound Name: 1-(2-fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(2-methylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione
• PubChem CID: 159549360
• Molecular Formula: C125H112F6N12O21
• Molecular Weight: 2232.32 g/mol
• Exact Mass: 2230.80
• IUPAC Name: 1-(2-fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(2-methylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione
• SMILES: COc1ccccc1C(=O)CCC(=O)c1ncccc1C.COc1ccccc1C(=O)CCC(=O)c1ncccc1C(F)(F)F.COc1ccccc1C(=O)CCC(=O)c1ncccc1F.COc1ccccc1C(=O)CCC(=O)c1ncccc1OC.Cc1ccc(C(=O)CCC(=O)c2ncccn2)cc1.Cc1ccccc1C(=O)CCC(=O)c1ncccn1.O=C(CCC(=O)c1ccccc1F)c1ncccn1.O=C(CCC(=O)c1ncccn1)c1cccc(F)c1
• InChI: InChI=1S/C17H14F3NO3.C17H17NO4.C17H17NO3.C16H14FNO3.2C15H14N2O2.2C14H11FN2O2/c1-24-15-7-3-2-5-11(15)13(22)8-9-14(23)16-12(17(18,19)20)6-4-10-21-16;1-21-15-7-4-3-6-12(15)13(19)9-10-14(20)17-16(22-2)8-5-11-18-17;1-12-6-5-11-18-17(12)15(20)10-9-14(19)13-7-3-4-8-16(13)21-2;1-21-15-7-3-2-5-11(15)13(19)8-9-14(20)16-12(17)6-4-10-18-16;1-11-3-5-12(6-4-11)13(18)7-8-14(19)15-16-9-2-10-17-15;1-11-5-2-3-6-12(11)13(18)7-8-14(19)15-16-9-4-10-17-15;15-11-4-1-3-10(9-11)12(18)5-6-13(19)14-16-7-2-8-17-14;15-11-5-2-1-4-10(11)12(18)6-7-13(19)14-16-8-3-9-17-14/h2-7,10H,8-9H2,1H3;3-8,11H,9-10H2,1-2H3;3-8,11H,9-10H2,1-2H3;2-7,10H,8-9H2,1H3;2*2-6,9-10H,7-8H2,1H3;1-4,7-9H,5-6H2;1-5,8-9H,6-7H2
• InChIKey: MFEVSJPKYLCPHZ-UHFFFAOYSA-N
• XLogP: 23.40
• TPSA: 473.95 Ų
• H-Bond Acceptors: 33
• Rotatable Bonds: 45
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2232.32
LogP ≤ 5	23.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

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

The IUPAC name of 1-(2-fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(2-methylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione (CID 159549360) is 1-(2-fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(2-methylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione.

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

The canonical SMILES for 1-(2-fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(2-methylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione is COc1ccccc1C(=O)CCC(=O)c1ncccc1C.COc1ccccc1C(=O)CCC(=O)c1ncccc1C(F)(F)F.COc1ccccc1C(=O)CCC(=O)c1ncccc1F.COc1ccccc1C(=O)CCC(=O)c1ncccc1OC.Cc1ccc(C(=O)CCC(=O)c2ncccn2)cc1.Cc1ccccc1C(=O)CCC(=O)c1ncccn1.O=C(CCC(=O)c1ccccc1F)c1ncccn1.O=C(CCC(=O)c1ncccn1)c1cccc(F)c1.

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

The InChIKey is MFEVSJPKYLCPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO3.C17H17NO4.C17H17NO3.C16H14FNO3.2C15H14N2O2.2C14H11FN2O2/c1-24-15-7-3-2-5-11(15)13(22)8-9-14(23)16-12(17(18,19)20)6-4-10-21-16;1-21-15-7-4-3-6-12(15)13(19)9-10-14(20)17-16(22-2)8-5-11-18-17;1-12-6-5-11-18-17(12)15(20)10-9-14(19)13-7-3-4-8-16(13)21-2;1-21-15-7-3-2-5-11(15)13(19)8-9-14(20)16-12(17)6-4-10-18-16;1-11-3-5-12(6-4-11)13(18)7-8-14(19)15-16-9-2-10-17-15;1-11-5-2-3-6-12(11)13(18)7-8-14(19)15-16-9-4-10-17-15;15-11-4-1-3-10(9-11)12(18)5-6-13(19)14-16-7-2-8-17-14;15-11-5-2-1-4-10(11)12(18)6-7-13(19)14-16-8-3-9-17-14/h2-7,10H,8-9H2,1H3;3-8,11H,9-10H2,1-2H3;3-8,11H,9-10H2,1-2H3;2-7,10H,8-9H2,1H3;2*2-6,9-10H,7-8H2,1H3;1-4,7-9H,5-6H2;1-5,8-9H,6-7H2.

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

1-(2-fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(2-methylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione has a molecular weight of 2232.32 g/mol, XLogP of 23.40, 45 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(2-methylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione is sourced from PubChem (CID 159549360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).