4-[3-[[2-[(2-methoxypyrimidin-5-yl)amino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C25H21F3N6O3 — CID 68676969

About 4-[3-[[2-[(2-methoxypyrimidin-5-yl)amino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[[2-[(2-methoxypyrimidin-5-yl)amino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 68676969) has the molecular formula C25H21F3N6O3 and a molecular weight of 510.48 g/mol. Its IUPAC name is 4-[3-[[2-[(2-methoxypyrimidin-5-yl)amino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[[2-[(2-methoxypyrimidin-5-yl)amino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 68676969
• Molecular Formula: C25H21F3N6O3
• Molecular Weight: 510.48 g/mol
• Exact Mass: 510.16
• IUPAC Name: 4-[3-[[2-[(2-methoxypyrimidin-5-yl)amino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: COc1ncc(Nc2ccccc2CN2C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cn1
• InChI: InChI=1S/C25H21F3N6O3/c1-24(2)21(35)34(18-9-8-15(11-29)19(10-18)25(26,27)28)23(36)33(24)14-16-6-4-5-7-20(16)32-17-12-30-22(37-3)31-13-17/h4-10,12-13,32H,14H2,1-3H3
• InChIKey: IXSMODVXMXIRHM-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 111.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.48
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[(2-methoxypyrimidin-5-yl)amino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[[2-[(2-methoxypyrimidin-5-yl)amino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 68676969) is 4-[3-[[2-[(2-methoxypyrimidin-5-yl)amino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[[2-[(2-methoxypyrimidin-5-yl)amino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[[2-[(2-methoxypyrimidin-5-yl)amino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is COc1ncc(Nc2ccccc2CN2C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cn1.

What is the InChIKey of 4-[3-[[2-[(2-methoxypyrimidin-5-yl)amino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is IXSMODVXMXIRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O3/c1-24(2)21(35)34(18-9-8-15(11-29)19(10-18)25(26,27)28)23(36)33(24)14-16-6-4-5-7-20(16)32-17-12-30-22(37-3)31-13-17/h4-10,12-13,32H,14H2,1-3H3.

What are the key properties of 4-[3-[[2-[(2-methoxypyrimidin-5-yl)amino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[[2-[(2-methoxypyrimidin-5-yl)amino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 510.48 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-[(2-methoxypyrimidin-5-yl)amino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 68676969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).