(4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-3-methylsulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid

C22H18F3N3O7S2 — CID 58133834

About (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-3-methylsulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid

(4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-3-methylsulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid (PubChem CID 58133834) has the molecular formula C22H18F3N3O7S2 and a molecular weight of 557.53 g/mol. Its IUPAC name is (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-3-methylsulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-3-methylsulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
• PubChem CID: 58133834
• Molecular Formula: C22H18F3N3O7S2
• Molecular Weight: 557.53 g/mol
• Exact Mass: 557.05
• IUPAC Name: (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-3-methylsulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
• SMILES: CC1=C(C(=O)O)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)N(S(C)(=O)=O)C(=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C22H18F3N3O7S2/c1-12-18(20(29)30)19(16-8-7-13(11-26)9-17(16)36(2,32)33)28(37(3,34)35)21(31)27(12)15-6-4-5-14(10-15)22(23,24)25/h4-10,19H,1-3H3,(H,29,30)/t19-/m1/s1
• InChIKey: AYYNDMKVNHBUOI-LJQANCHMSA-N
• XLogP: 3.28
• TPSA: 152.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.53
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-3-methylsulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid?

The IUPAC name of (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-3-methylsulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid (CID 58133834) is (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-3-methylsulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid.

What is the SMILES notation for (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-3-methylsulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid?

The canonical SMILES for (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-3-methylsulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid is CC1=C(C(=O)O)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)N(S(C)(=O)=O)C(=O)N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-3-methylsulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid?

The InChIKey is AYYNDMKVNHBUOI-LJQANCHMSA-N. The full InChI is InChI=1S/C22H18F3N3O7S2/c1-12-18(20(29)30)19(16-8-7-13(11-26)9-17(16)36(2,32)33)28(37(3,34)35)21(31)27(12)15-6-4-5-14(10-15)22(23,24)25/h4-10,19H,1-3H3,(H,29,30)/t19-/m1/s1.

What are the key properties of (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-3-methylsulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid?

(4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-3-methylsulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid has a molecular weight of 557.53 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-3-methylsulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 58133834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).