5,5-bis[1-(2-methylsulfonylpyrimidin-4-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione

C24H23F3N6O6S3 — CID 68885977

IUPAC5,5-bis[1-(2-methylsulfonylpyrimidin-4-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
SMILESCC(c1ccnc(S(C)(=O)=O)n1)C1(C(C)c2ccnc(S(C)(=O)=O)n2)NC(=O)N(c2ccc(SC(F)(F)F)cc2)C1=O
InChIInChI=1S/C24H23F3N6O6S3/c1-13(17-9-11-28-20(30-17)41(3,36)37)23(14(2)18-10-12-29-21(31-18)42(4,38)39)19(34)33(22(35)32-23)15-5-7-16(8-6-15)40-24(25,26)27/h5-14H,1-4H3,(H,32,35)
InChIKeyIFZIXGGDSSHYCK-UHFFFAOYSA-N
MW644.68 g/mol
LogP3.09
Rot. Bonds8

About 5,5-bis[1-(2-methylsulfonylpyrimidin-4-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione

5,5-bis[1-(2-methylsulfonylpyrimidin-4-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione (PubChem CID 68885977) has the molecular formula C24H23F3N6O6S3 and a molecular weight of 644.68 g/mol. Its IUPAC name is 5,5-bis[1-(2-methylsulfonylpyrimidin-4-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5,5-bis[1-(2-methylsulfonylpyrimidin-4-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
PubChem CID68885977
Molecular FormulaC24H23F3N6O6S3
Molecular Weight644.68 g/mol
Exact Mass644.08
IUPAC Name5,5-bis[1-(2-methylsulfonylpyrimidin-4-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
SMILESCC(c1ccnc(S(C)(=O)=O)n1)C1(C(C)c2ccnc(S(C)(=O)=O)n2)NC(=O)N(c2ccc(SC(F)(F)F)cc2)C1=O
InChIInChI=1S/C24H23F3N6O6S3/c1-13(17-9-11-28-20(30-17)41(3,36)37)23(14(2)18-10-12-29-21(31-18)42(4,38)39)19(34)33(22(35)32-23)15-5-7-16(8-6-15)40-24(25,26)27/h5-14H,1-4H3,(H,32,35)
InChIKeyIFZIXGGDSSHYCK-UHFFFAOYSA-N
XLogP3.09
TPSA169.25 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.68
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-bis[1-(2-methylsulfonylpyrimidin-4-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
The IUPAC name of 5,5-bis[1-(2-methylsulfonylpyrimidin-4-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione (CID 68885977) is 5,5-bis[1-(2-methylsulfonylpyrimidin-4-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5,5-bis[1-(2-methylsulfonylpyrimidin-4-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for 5,5-bis[1-(2-methylsulfonylpyrimidin-4-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione is CC(c1ccnc(S(C)(=O)=O)n1)C1(C(C)c2ccnc(S(C)(=O)=O)n2)NC(=O)N(c2ccc(SC(F)(F)F)cc2)C1=O.
What is the InChIKey of 5,5-bis[1-(2-methylsulfonylpyrimidin-4-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
The InChIKey is IFZIXGGDSSHYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O6S3/c1-13(17-9-11-28-20(30-17)41(3,36)37)23(14(2)18-10-12-29-21(31-18)42(4,38)39)19(34)33(22(35)32-23)15-5-7-16(8-6-15)40-24(25,26)27/h5-14H,1-4H3,(H,32,35).
What are the key properties of 5,5-bis[1-(2-methylsulfonylpyrimidin-4-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
5,5-bis[1-(2-methylsulfonylpyrimidin-4-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione has a molecular weight of 644.68 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis[1-(2-methylsulfonylpyrimidin-4-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 68885977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).