5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfonylphenyl)methyl]-6-methyl-3-[(2S)-2-phenyl-3-piperazin-1-ylpropyl]pyrimidine-2,4-dione

C33H36F2N4O5S — CID 11763604

About 5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfonylphenyl)methyl]-6-methyl-3-[(2S)-2-phenyl-3-piperazin-1-ylpropyl]pyrimidine-2,4-dione

5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfonylphenyl)methyl]-6-methyl-3-[(2S)-2-phenyl-3-piperazin-1-ylpropyl]pyrimidine-2,4-dione (PubChem CID 11763604) has the molecular formula C33H36F2N4O5S and a molecular weight of 638.74 g/mol. Its IUPAC name is 5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfonylphenyl)methyl]-6-methyl-3-[(2S)-2-phenyl-3-piperazin-1-ylpropyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfonylphenyl)methyl]-6-methyl-3-[(2S)-2-phenyl-3-piperazin-1-ylpropyl]pyrimidine-2,4-dione
• PubChem CID: 11763604
• Molecular Formula: C33H36F2N4O5S
• Molecular Weight: 638.74 g/mol
• Exact Mass: 638.24
• IUPAC Name: 5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfonylphenyl)methyl]-6-methyl-3-[(2S)-2-phenyl-3-piperazin-1-ylpropyl]pyrimidine-2,4-dione
• SMILES: COc1cccc(-c2c(C)n(Cc3c(F)cccc3S(C)(=O)=O)c(=O)n(C[C@H](CN3CCNCC3)c3ccccc3)c2=O)c1F
• InChI: InChI=1S/C33H36F2N4O5S/c1-22-30(25-11-7-13-28(44-2)31(25)35)32(40)39(20-24(23-9-5-4-6-10-23)19-37-17-15-36-16-18-37)33(41)38(22)21-26-27(34)12-8-14-29(26)45(3,42)43/h4-14,24,36H,15-21H2,1-3H3/t24-/m0/s1
• InChIKey: YIGVYDQTUAXHOW-DEOSSOPVSA-N
• XLogP: 3.41
• TPSA: 102.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.74
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfonylphenyl)methyl]-6-methyl-3-[(2S)-2-phenyl-3-piperazin-1-ylpropyl]pyrimidine-2,4-dione?

The IUPAC name of 5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfonylphenyl)methyl]-6-methyl-3-[(2S)-2-phenyl-3-piperazin-1-ylpropyl]pyrimidine-2,4-dione (CID 11763604) is 5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfonylphenyl)methyl]-6-methyl-3-[(2S)-2-phenyl-3-piperazin-1-ylpropyl]pyrimidine-2,4-dione.

What is the SMILES notation for 5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfonylphenyl)methyl]-6-methyl-3-[(2S)-2-phenyl-3-piperazin-1-ylpropyl]pyrimidine-2,4-dione?

The canonical SMILES for 5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfonylphenyl)methyl]-6-methyl-3-[(2S)-2-phenyl-3-piperazin-1-ylpropyl]pyrimidine-2,4-dione is COc1cccc(-c2c(C)n(Cc3c(F)cccc3S(C)(=O)=O)c(=O)n(C[C@H](CN3CCNCC3)c3ccccc3)c2=O)c1F.

What is the InChIKey of 5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfonylphenyl)methyl]-6-methyl-3-[(2S)-2-phenyl-3-piperazin-1-ylpropyl]pyrimidine-2,4-dione?

The InChIKey is YIGVYDQTUAXHOW-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H36F2N4O5S/c1-22-30(25-11-7-13-28(44-2)31(25)35)32(40)39(20-24(23-9-5-4-6-10-23)19-37-17-15-36-16-18-37)33(41)38(22)21-26-27(34)12-8-14-29(26)45(3,42)43/h4-14,24,36H,15-21H2,1-3H3/t24-/m0/s1.

What are the key properties of 5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfonylphenyl)methyl]-6-methyl-3-[(2S)-2-phenyl-3-piperazin-1-ylpropyl]pyrimidine-2,4-dione?

5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfonylphenyl)methyl]-6-methyl-3-[(2S)-2-phenyl-3-piperazin-1-ylpropyl]pyrimidine-2,4-dione has a molecular weight of 638.74 g/mol, XLogP of 3.41, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfonylphenyl)methyl]-6-methyl-3-[(2S)-2-phenyl-3-piperazin-1-ylpropyl]pyrimidine-2,4-dione is sourced from PubChem (CID 11763604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).