5-cyano-2-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonyl chloride

C21H14ClF3N4O3S — CID 58133688

About 5-cyano-2-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonyl chloride

5-cyano-2-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonyl chloride (PubChem CID 58133688) has the molecular formula C21H14ClF3N4O3S and a molecular weight of 494.88 g/mol. Its IUPAC name is 5-cyano-2-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonyl chloride.

Molecular Properties

• Compound Name: 5-cyano-2-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonyl chloride
• PubChem CID: 58133688
• Molecular Formula: C21H14ClF3N4O3S
• Molecular Weight: 494.88 g/mol
• Exact Mass: 494.04
• IUPAC Name: 5-cyano-2-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonyl chloride
• SMILES: [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)[C@@H]1c1ccc(C#N)cc1S(=O)(=O)Cl
• InChI: InChI=1S/C21H14ClF3N4O3S/c1-12-18(27-2)19(16-8-7-13(11-26)9-17(16)33(22,31)32)28(3)20(30)29(12)15-6-4-5-14(10-15)21(23,24)25/h4-10,19H,1,3H3/t19-/m1/s1
• InChIKey: KCPNNWRHOUYAPY-LJQANCHMSA-N
• XLogP: 5.27
• TPSA: 85.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.88
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-cyano-2-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonyl chloride (CID 58133688) is 5-cyano-2-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonyl chloride.

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

The canonical SMILES for 5-cyano-2-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonyl chloride is [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)[C@@H]1c1ccc(C#N)cc1S(=O)(=O)Cl.

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

The InChIKey is KCPNNWRHOUYAPY-LJQANCHMSA-N. The full InChI is InChI=1S/C21H14ClF3N4O3S/c1-12-18(27-2)19(16-8-7-13(11-26)9-17(16)33(22,31)32)28(3)20(30)29(12)15-6-4-5-14(10-15)21(23,24)25/h4-10,19H,1,3H3/t19-/m1/s1.

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

5-cyano-2-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonyl chloride has a molecular weight of 494.88 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-2-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonyl chloride is sourced from PubChem (CID 58133688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).