4-[(4R)-5-isocyano-6-methyl-3-(5-methylthiophen-2-yl)sulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile

C26H19F3N4O5S3 — CID 58133802

About 4-[(4R)-5-isocyano-6-methyl-3-(5-methylthiophen-2-yl)sulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile

4-[(4R)-5-isocyano-6-methyl-3-(5-methylthiophen-2-yl)sulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile (PubChem CID 58133802) has the molecular formula C26H19F3N4O5S3 and a molecular weight of 620.66 g/mol. Its IUPAC name is 4-[(4R)-5-isocyano-6-methyl-3-(5-methylthiophen-2-yl)sulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile.

Molecular Properties

• Compound Name: 4-[(4R)-5-isocyano-6-methyl-3-(5-methylthiophen-2-yl)sulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile
• PubChem CID: 58133802
• Molecular Formula: C26H19F3N4O5S3
• Molecular Weight: 620.66 g/mol
• Exact Mass: 620.05
• IUPAC Name: 4-[(4R)-5-isocyano-6-methyl-3-(5-methylthiophen-2-yl)sulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile
• SMILES: [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(S(=O)(=O)c2ccc(C)s2)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O
• InChI: InChI=1S/C26H19F3N4O5S3/c1-15-8-11-22(39-15)41(37,38)33-24(20-10-9-17(14-30)12-21(20)40(4,35)36)23(31-3)16(2)32(25(33)34)19-7-5-6-18(13-19)26(27,28)29/h5-13,24H,1-2,4H3/t24-/m1/s1
• InChIKey: FTUYPIDDQFBSLX-XMMPIXPASA-N
• XLogP: 5.87
• TPSA: 119.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.66
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-6-methyl-3-(5-methylthiophen-2-yl)sulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile?

The IUPAC name of 4-[(4R)-5-isocyano-6-methyl-3-(5-methylthiophen-2-yl)sulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile (CID 58133802) is 4-[(4R)-5-isocyano-6-methyl-3-(5-methylthiophen-2-yl)sulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile.

What is the SMILES notation for 4-[(4R)-5-isocyano-6-methyl-3-(5-methylthiophen-2-yl)sulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile?

The canonical SMILES for 4-[(4R)-5-isocyano-6-methyl-3-(5-methylthiophen-2-yl)sulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile is [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(S(=O)(=O)c2ccc(C)s2)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O.

What is the InChIKey of 4-[(4R)-5-isocyano-6-methyl-3-(5-methylthiophen-2-yl)sulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile?

The InChIKey is FTUYPIDDQFBSLX-XMMPIXPASA-N. The full InChI is InChI=1S/C26H19F3N4O5S3/c1-15-8-11-22(39-15)41(37,38)33-24(20-10-9-17(14-30)12-21(20)40(4,35)36)23(31-3)16(2)32(25(33)34)19-7-5-6-18(13-19)26(27,28)29/h5-13,24H,1-2,4H3/t24-/m1/s1.

What are the key properties of 4-[(4R)-5-isocyano-6-methyl-3-(5-methylthiophen-2-yl)sulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile?

4-[(4R)-5-isocyano-6-methyl-3-(5-methylthiophen-2-yl)sulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile has a molecular weight of 620.66 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R)-5-isocyano-6-methyl-3-(5-methylthiophen-2-yl)sulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile is sourced from PubChem (CID 58133802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).