4-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-(methylsulfonimidoyl)benzonitrile;4-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-(methylsulfonimidoyl)benzonitrile

C44H36F6N10O4S2 — CID 159924944

About 4-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-(methylsulfonimidoyl)benzonitrile;4-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-(methylsulfonimidoyl)benzonitrile

4-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-(methylsulfonimidoyl)benzonitrile;4-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-(methylsulfonimidoyl)benzonitrile (PubChem CID 159924944) has the molecular formula C44H36F6N10O4S2 and a molecular weight of 946.96 g/mol. Its IUPAC name is 4-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-(methylsulfonimidoyl)benzonitrile;4-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-(methylsulfonimidoyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-(methylsulfonimidoyl)benzonitrile;4-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-(methylsulfonimidoyl)benzonitrile
• PubChem CID: 159924944
• Molecular Formula: C44H36F6N10O4S2
• Molecular Weight: 946.96 g/mol
• Exact Mass: 946.23
• IUPAC Name: 4-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-(methylsulfonimidoyl)benzonitrile;4-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-(methylsulfonimidoyl)benzonitrile
• SMILES: [H]N=[S@@](C)(=O)c1cc(C#N)ccc1[C@@H]1C([N+]#[C-])=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N1C.[H]N=[S@](C)(=O)c1cc(C#N)ccc1[C@@H]1C([N+]#[C-])=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N1C
• InChI: InChI=1S/2C22H18F3N5O2S/c2*1-13-19(28-2)20(17-9-8-14(12-26)10-18(17)33(4,27)32)29(3)21(31)30(13)16-7-5-6-15(11-16)22(23,24)25/h2*5-11,20,27H,1,3-4H3/t20-,33+;20-,33-/m11/s1
• InChIKey: NYWVEMXPFKWMDQ-GUGMBFKVSA-N
• XLogP: 10.75
• TPSA: 185.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.96
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-(methylsulfonimidoyl)benzonitrile;4-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-(methylsulfonimidoyl)benzonitrile?

The IUPAC name of 4-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-(methylsulfonimidoyl)benzonitrile;4-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-(methylsulfonimidoyl)benzonitrile (CID 159924944) is 4-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-(methylsulfonimidoyl)benzonitrile;4-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-(methylsulfonimidoyl)benzonitrile.

What is the SMILES notation for 4-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-(methylsulfonimidoyl)benzonitrile;4-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-(methylsulfonimidoyl)benzonitrile?

The canonical SMILES for 4-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-(methylsulfonimidoyl)benzonitrile;4-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-(methylsulfonimidoyl)benzonitrile is [H]N=[S@@](C)(=O)c1cc(C#N)ccc1[C@@H]1C([N+]#[C-])=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N1C.[H]N=[S@](C)(=O)c1cc(C#N)ccc1[C@@H]1C([N+]#[C-])=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N1C.

What is the InChIKey of 4-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-(methylsulfonimidoyl)benzonitrile;4-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-(methylsulfonimidoyl)benzonitrile?

The InChIKey is NYWVEMXPFKWMDQ-GUGMBFKVSA-N. The full InChI is InChI=1S/2C22H18F3N5O2S/c2*1-13-19(28-2)20(17-9-8-14(12-26)10-18(17)33(4,27)32)29(3)21(31)30(13)16-7-5-6-15(11-16)22(23,24)25/h2*5-11,20,27H,1,3-4H3/t20-,33+;20-,33-/m11/s1.

What are the key properties of 4-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-(methylsulfonimidoyl)benzonitrile;4-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-(methylsulfonimidoyl)benzonitrile?

4-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-(methylsulfonimidoyl)benzonitrile;4-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-(methylsulfonimidoyl)benzonitrile has a molecular weight of 946.96 g/mol, XLogP of 10.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-(methylsulfonimidoyl)benzonitrile;4-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-(methylsulfonimidoyl)benzonitrile is sourced from PubChem (CID 159924944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).