1-[[2-(dimethylamino)-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione

C20H21F3N4O2S — CID 54583415

IUPAC1-[[2-(dimethylamino)-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
SMILESCN(C)c1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1
InChIInChI=1S/C20H21F3N4O2S/c1-19(2)17(28)27(14-5-7-15(8-6-14)30-20(21,22)23)18(29)26(19)12-13-9-10-24-16(11-13)25(3)4/h5-11H,12H2,1-4H3
InChIKeyBUVNLSGQKJEXNM-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.51
Rot. Bonds5

About 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione

1-[[2-(dimethylamino)-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione (PubChem CID 54583415) has the molecular formula C20H21F3N4O2S and a molecular weight of 438.48 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
PubChem CID54583415
Molecular FormulaC20H21F3N4O2S
Molecular Weight438.48 g/mol
Exact Mass438.13
IUPAC Name1-[[2-(dimethylamino)-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
SMILESCN(C)c1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1
InChIInChI=1S/C20H21F3N4O2S/c1-19(2)17(28)27(14-5-7-15(8-6-14)30-20(21,22)23)18(29)26(19)12-13-9-10-24-16(11-13)25(3)4/h5-11H,12H2,1-4H3
InChIKeyBUVNLSGQKJEXNM-UHFFFAOYSA-N
XLogP4.51
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
The IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione (CID 54583415) is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione is CN(C)c1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1.
What is the InChIKey of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
The InChIKey is BUVNLSGQKJEXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2S/c1-19(2)17(28)27(14-5-7-15(8-6-14)30-20(21,22)23)18(29)26(19)12-13-9-10-24-16(11-13)25(3)4/h5-11H,12H2,1-4H3.
What are the key properties of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione has a molecular weight of 438.48 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 54583415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).