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

C28H26F3N5O5S — CID 58133786

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

4-[(4R)-3-(2,6-dimethylmorpholine-4-carbonyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile (PubChem CID 58133786) has the molecular formula C28H26F3N5O5S and a molecular weight of 601.61 g/mol. Its IUPAC name is 4-[(4R)-3-(2,6-dimethylmorpholine-4-carbonyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile.

Molecular Properties

• Compound Name: 4-[(4R)-3-(2,6-dimethylmorpholine-4-carbonyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile
• PubChem CID: 58133786
• Molecular Formula: C28H26F3N5O5S
• Molecular Weight: 601.61 g/mol
• Exact Mass: 601.16
• IUPAC Name: 4-[(4R)-3-(2,6-dimethylmorpholine-4-carbonyl)-5-isocyano-6-methyl-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(C(=O)N2CC(C)OC(C)C2)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O
• InChI: InChI=1S/C28H26F3N5O5S/c1-16-14-34(15-17(2)41-16)26(37)36-25(22-10-9-19(13-32)11-23(22)42(5,39)40)24(33-4)18(3)35(27(36)38)21-8-6-7-20(12-21)28(29,30)31/h6-12,16-17,25H,14-15H2,1-3,5H3/t16?,17?,25-/m1/s1
• InChIKey: LUCHMMRSLARAMO-WFUJHSFVSA-N
• XLogP: 5.34
• TPSA: 115.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.61
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-3-(2,6-dimethylmorpholine-4-carbonyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile?

The IUPAC name of 4-[(4R)-3-(2,6-dimethylmorpholine-4-carbonyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile (CID 58133786) is 4-[(4R)-3-(2,6-dimethylmorpholine-4-carbonyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile.

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

The canonical SMILES for 4-[(4R)-3-(2,6-dimethylmorpholine-4-carbonyl)-5-isocyano-6-methyl-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(C(=O)N2CC(C)OC(C)C2)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O.

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

The InChIKey is LUCHMMRSLARAMO-WFUJHSFVSA-N. The full InChI is InChI=1S/C28H26F3N5O5S/c1-16-14-34(15-17(2)41-16)26(37)36-25(22-10-9-19(13-32)11-23(22)42(5,39)40)24(33-4)18(3)35(27(36)38)21-8-6-7-20(12-21)28(29,30)31/h6-12,16-17,25H,14-15H2,1-3,5H3/t16?,17?,25-/m1/s1.

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

4-[(4R)-3-(2,6-dimethylmorpholine-4-carbonyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile has a molecular weight of 601.61 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R)-3-(2,6-dimethylmorpholine-4-carbonyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile is sourced from PubChem (CID 58133786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).