4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-3-propan-2-ylsulfonyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile

C24H21F3N4O5S2 — CID 74930637

About 4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-3-propan-2-ylsulfonyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile

4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-3-propan-2-ylsulfonyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile (PubChem CID 74930637) has the molecular formula C24H21F3N4O5S2 and a molecular weight of 566.58 g/mol. Its IUPAC name is 4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-3-propan-2-ylsulfonyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-3-propan-2-ylsulfonyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
• PubChem CID: 74930637
• Molecular Formula: C24H21F3N4O5S2
• Molecular Weight: 566.58 g/mol
• Exact Mass: 566.09
• IUPAC Name: 4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-3-propan-2-ylsulfonyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
• SMILES: CC1=C(C#N)C(c2ccc(C#N)cc2S(C)(=O)=O)N(S(=O)(=O)C(C)C)C(=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H21F3N4O5S2/c1-14(2)38(35,36)31-22(19-9-8-16(12-28)10-21(19)37(4,33)34)20(13-29)15(3)30(23(31)32)18-7-5-6-17(11-18)24(25,26)27/h5-11,14,22H,1-4H3
• InChIKey: KPSANVUYUCNCBR-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 139.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.58
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-3-propan-2-ylsulfonyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile?

The IUPAC name of 4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-3-propan-2-ylsulfonyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile (CID 74930637) is 4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-3-propan-2-ylsulfonyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-3-propan-2-ylsulfonyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile?

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

What is the InChIKey of 4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-3-propan-2-ylsulfonyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile?

The InChIKey is KPSANVUYUCNCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O5S2/c1-14(2)38(35,36)31-22(19-9-8-16(12-28)10-21(19)37(4,33)34)20(13-29)15(3)30(23(31)32)18-7-5-6-17(11-18)24(25,26)27/h5-11,14,22H,1-4H3.

What are the key properties of 4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-3-propan-2-ylsulfonyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile?

4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-3-propan-2-ylsulfonyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile has a molecular weight of 566.58 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-3-propan-2-ylsulfonyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 74930637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).