5,5-dimethyl-1-[2-[[4-[5-[2-(propan-2-ylamino)ethoxy]-1-benzothiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]imidazolidine-2,4-dione

C25H29F3N6O3S — CID 11685388

IUPAC5,5-dimethyl-1-[2-[[4-[5-[2-(propan-2-ylamino)ethoxy]-1-benzothiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]imidazolidine-2,4-dione
SMILESCC(C)NCCOc1ccc2sc(-c3nc(NCCN4C(=O)NC(=O)C4(C)C)ncc3C(F)(F)F)cc2c1
InChIInChI=1S/C25H29F3N6O3S/c1-14(2)29-8-10-37-16-5-6-18-15(11-16)12-19(38-18)20-17(25(26,27)28)13-31-22(32-20)30-7-9-34-23(36)33-21(35)24(34,3)4/h5-6,11-14,29H,7-10H2,1-4H3,(H,30,31,32)(H,33,35,36)
InChIKeyWZGPISOIIVBTPQ-UHFFFAOYSA-N
MW550.61 g/mol
LogP4.50
Rot. Bonds10

About 5,5-dimethyl-1-[2-[[4-[5-[2-(propan-2-ylamino)ethoxy]-1-benzothiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]imidazolidine-2,4-dione

5,5-dimethyl-1-[2-[[4-[5-[2-(propan-2-ylamino)ethoxy]-1-benzothiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]imidazolidine-2,4-dione (PubChem CID 11685388) has the molecular formula C25H29F3N6O3S and a molecular weight of 550.61 g/mol. Its IUPAC name is 5,5-dimethyl-1-[2-[[4-[5-[2-(propan-2-ylamino)ethoxy]-1-benzothiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5,5-dimethyl-1-[2-[[4-[5-[2-(propan-2-ylamino)ethoxy]-1-benzothiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]imidazolidine-2,4-dione
PubChem CID11685388
Molecular FormulaC25H29F3N6O3S
Molecular Weight550.61 g/mol
Exact Mass550.20
IUPAC Name5,5-dimethyl-1-[2-[[4-[5-[2-(propan-2-ylamino)ethoxy]-1-benzothiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]imidazolidine-2,4-dione
SMILESCC(C)NCCOc1ccc2sc(-c3nc(NCCN4C(=O)NC(=O)C4(C)C)ncc3C(F)(F)F)cc2c1
InChIInChI=1S/C25H29F3N6O3S/c1-14(2)29-8-10-37-16-5-6-18-15(11-16)12-19(38-18)20-17(25(26,27)28)13-31-22(32-20)30-7-9-34-23(36)33-21(35)24(34,3)4/h5-6,11-14,29H,7-10H2,1-4H3,(H,30,31,32)(H,33,35,36)
InChIKeyWZGPISOIIVBTPQ-UHFFFAOYSA-N
XLogP4.50
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-[2-[[4-[5-[2-(propan-2-ylamino)ethoxy]-1-benzothiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]imidazolidine-2,4-dione?
The IUPAC name of 5,5-dimethyl-1-[2-[[4-[5-[2-(propan-2-ylamino)ethoxy]-1-benzothiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]imidazolidine-2,4-dione (CID 11685388) is 5,5-dimethyl-1-[2-[[4-[5-[2-(propan-2-ylamino)ethoxy]-1-benzothiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5,5-dimethyl-1-[2-[[4-[5-[2-(propan-2-ylamino)ethoxy]-1-benzothiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]imidazolidine-2,4-dione?
The canonical SMILES for 5,5-dimethyl-1-[2-[[4-[5-[2-(propan-2-ylamino)ethoxy]-1-benzothiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]imidazolidine-2,4-dione is CC(C)NCCOc1ccc2sc(-c3nc(NCCN4C(=O)NC(=O)C4(C)C)ncc3C(F)(F)F)cc2c1.
What is the InChIKey of 5,5-dimethyl-1-[2-[[4-[5-[2-(propan-2-ylamino)ethoxy]-1-benzothiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]imidazolidine-2,4-dione?
The InChIKey is WZGPISOIIVBTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O3S/c1-14(2)29-8-10-37-16-5-6-18-15(11-16)12-19(38-18)20-17(25(26,27)28)13-31-22(32-20)30-7-9-34-23(36)33-21(35)24(34,3)4/h5-6,11-14,29H,7-10H2,1-4H3,(H,30,31,32)(H,33,35,36).
What are the key properties of 5,5-dimethyl-1-[2-[[4-[5-[2-(propan-2-ylamino)ethoxy]-1-benzothiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]imidazolidine-2,4-dione?
5,5-dimethyl-1-[2-[[4-[5-[2-(propan-2-ylamino)ethoxy]-1-benzothiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]imidazolidine-2,4-dione has a molecular weight of 550.61 g/mol, XLogP of 4.50, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-[2-[[4-[5-[2-(propan-2-ylamino)ethoxy]-1-benzothiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 11685388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).