2,3-dibromopropyl (4S)-6-(bromomethyl)-4-(4-cyano-2-methylsulfonylphenyl)-3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

C25H21Br3F3N3O5S — CID 58133819

About 2,3-dibromopropyl (4S)-6-(bromomethyl)-4-(4-cyano-2-methylsulfonylphenyl)-3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

2,3-dibromopropyl (4S)-6-(bromomethyl)-4-(4-cyano-2-methylsulfonylphenyl)-3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (PubChem CID 58133819) has the molecular formula C25H21Br3F3N3O5S and a molecular weight of 772.23 g/mol. Its IUPAC name is 2,3-dibromopropyl (4S)-6-(bromomethyl)-4-(4-cyano-2-methylsulfonylphenyl)-3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2,3-dibromopropyl (4S)-6-(bromomethyl)-4-(4-cyano-2-methylsulfonylphenyl)-3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
• PubChem CID: 58133819
• Molecular Formula: C25H21Br3F3N3O5S
• Molecular Weight: 772.23 g/mol
• Exact Mass: 768.87
• IUPAC Name: 2,3-dibromopropyl (4S)-6-(bromomethyl)-4-(4-cyano-2-methylsulfonylphenyl)-3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
• SMILES: CN1C(=O)N(c2cccc(C(F)(F)F)c2)C(CBr)=C(C(=O)OCC(Br)CBr)[C@H]1c1ccc(C#N)cc1S(C)(=O)=O
• InChI: InChI=1S/C25H21Br3F3N3O5S/c1-33-22(18-7-6-14(12-32)8-20(18)40(2,37)38)21(23(35)39-13-16(28)10-26)19(11-27)34(24(33)36)17-5-3-4-15(9-17)25(29,30)31/h3-9,16,22H,10-11,13H2,1-2H3/t16?,22-/m1/s1
• InChIKey: JYJCRYBWRYEMRN-VXNXSFHZSA-N
• XLogP: 5.94
• TPSA: 107.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.23
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromopropyl (4S)-6-(bromomethyl)-4-(4-cyano-2-methylsulfonylphenyl)-3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

The IUPAC name of 2,3-dibromopropyl (4S)-6-(bromomethyl)-4-(4-cyano-2-methylsulfonylphenyl)-3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (CID 58133819) is 2,3-dibromopropyl (4S)-6-(bromomethyl)-4-(4-cyano-2-methylsulfonylphenyl)-3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

What is the SMILES notation for 2,3-dibromopropyl (4S)-6-(bromomethyl)-4-(4-cyano-2-methylsulfonylphenyl)-3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

The canonical SMILES for 2,3-dibromopropyl (4S)-6-(bromomethyl)-4-(4-cyano-2-methylsulfonylphenyl)-3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is CN1C(=O)N(c2cccc(C(F)(F)F)c2)C(CBr)=C(C(=O)OCC(Br)CBr)[C@H]1c1ccc(C#N)cc1S(C)(=O)=O.

What is the InChIKey of 2,3-dibromopropyl (4S)-6-(bromomethyl)-4-(4-cyano-2-methylsulfonylphenyl)-3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

The InChIKey is JYJCRYBWRYEMRN-VXNXSFHZSA-N. The full InChI is InChI=1S/C25H21Br3F3N3O5S/c1-33-22(18-7-6-14(12-32)8-20(18)40(2,37)38)21(23(35)39-13-16(28)10-26)19(11-27)34(24(33)36)17-5-3-4-15(9-17)25(29,30)31/h3-9,16,22H,10-11,13H2,1-2H3/t16?,22-/m1/s1.

What are the key properties of 2,3-dibromopropyl (4S)-6-(bromomethyl)-4-(4-cyano-2-methylsulfonylphenyl)-3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

2,3-dibromopropyl (4S)-6-(bromomethyl)-4-(4-cyano-2-methylsulfonylphenyl)-3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate has a molecular weight of 772.23 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dibromopropyl (4S)-6-(bromomethyl)-4-(4-cyano-2-methylsulfonylphenyl)-3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 58133819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).