1-[2-[[ethyl(methyl)amino]methyl]phenyl]-4-(2-methoxyphenyl)butane-1,4-dione;1-(3-fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione

C35H36FN3O5 — CID 144689589

About 1-[2-[[ethyl(methyl)amino]methyl]phenyl]-4-(2-methoxyphenyl)butane-1,4-dione;1-(3-fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione

1-[2-[[ethyl(methyl)amino]methyl]phenyl]-4-(2-methoxyphenyl)butane-1,4-dione;1-(3-fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione (PubChem CID 144689589) has the molecular formula C35H36FN3O5 and a molecular weight of 597.69 g/mol. Its IUPAC name is 1-[2-[[ethyl(methyl)amino]methyl]phenyl]-4-(2-methoxyphenyl)butane-1,4-dione;1-(3-fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione.

Molecular Properties

• Compound Name: 1-[2-[[ethyl(methyl)amino]methyl]phenyl]-4-(2-methoxyphenyl)butane-1,4-dione;1-(3-fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione
• PubChem CID: 144689589
• Molecular Formula: C35H36FN3O5
• Molecular Weight: 597.69 g/mol
• Exact Mass: 597.26
• IUPAC Name: 1-[2-[[ethyl(methyl)amino]methyl]phenyl]-4-(2-methoxyphenyl)butane-1,4-dione;1-(3-fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione
• SMILES: CCN(C)Cc1ccccc1C(=O)CCC(=O)c1ccccc1OC.O=C(CCC(=O)c1ncccn1)c1cccc(F)c1
• InChI: InChI=1S/C21H25NO3.C14H11FN2O2/c1-4-22(2)15-16-9-5-6-10-17(16)19(23)13-14-20(24)18-11-7-8-12-21(18)25-3;15-11-4-1-3-10(9-11)12(18)5-6-13(19)14-16-7-2-8-17-14/h5-12H,4,13-15H2,1-3H3;1-4,7-9H,5-6H2
• InChIKey: QWOLIYHSKBKRQQ-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 106.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.69
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[ethyl(methyl)amino]methyl]phenyl]-4-(2-methoxyphenyl)butane-1,4-dione;1-(3-fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione?

The IUPAC name of 1-[2-[[ethyl(methyl)amino]methyl]phenyl]-4-(2-methoxyphenyl)butane-1,4-dione;1-(3-fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione (CID 144689589) is 1-[2-[[ethyl(methyl)amino]methyl]phenyl]-4-(2-methoxyphenyl)butane-1,4-dione;1-(3-fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione.

What is the SMILES notation for 1-[2-[[ethyl(methyl)amino]methyl]phenyl]-4-(2-methoxyphenyl)butane-1,4-dione;1-(3-fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione?

The canonical SMILES for 1-[2-[[ethyl(methyl)amino]methyl]phenyl]-4-(2-methoxyphenyl)butane-1,4-dione;1-(3-fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione is CCN(C)Cc1ccccc1C(=O)CCC(=O)c1ccccc1OC.O=C(CCC(=O)c1ncccn1)c1cccc(F)c1.

What is the InChIKey of 1-[2-[[ethyl(methyl)amino]methyl]phenyl]-4-(2-methoxyphenyl)butane-1,4-dione;1-(3-fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione?

The InChIKey is QWOLIYHSKBKRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3.C14H11FN2O2/c1-4-22(2)15-16-9-5-6-10-17(16)19(23)13-14-20(24)18-11-7-8-12-21(18)25-3;15-11-4-1-3-10(9-11)12(18)5-6-13(19)14-16-7-2-8-17-14/h5-12H,4,13-15H2,1-3H3;1-4,7-9H,5-6H2.

What are the key properties of 1-[2-[[ethyl(methyl)amino]methyl]phenyl]-4-(2-methoxyphenyl)butane-1,4-dione;1-(3-fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione?

1-[2-[[ethyl(methyl)amino]methyl]phenyl]-4-(2-methoxyphenyl)butane-1,4-dione;1-(3-fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione has a molecular weight of 597.69 g/mol, XLogP of 6.45, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[ethyl(methyl)amino]methyl]phenyl]-4-(2-methoxyphenyl)butane-1,4-dione;1-(3-fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione is sourced from PubChem (CID 144689589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).