1-[(2-bromo-4-fluorophenyl)methyl]-3-(2-tert-butyl-4-pyridinyl)-5,5-dimethylimidazolidine-2,4-dione

C21H23BrFN3O2 — CID 68677143

IUPAC1-[(2-bromo-4-fluorophenyl)methyl]-3-(2-tert-butyl-4-pyridinyl)-5,5-dimethylimidazolidine-2,4-dione
SMILESCC(C)(C)c1cc(N2C(=O)N(Cc3ccc(F)cc3Br)C(C)(C)C2=O)ccn1
InChIInChI=1S/C21H23BrFN3O2/c1-20(2,3)17-11-15(8-9-24-17)26-18(27)21(4,5)25(19(26)28)12-13-6-7-14(23)10-16(13)22/h6-11H,12H2,1-5H3
InChIKeyAVELMUIPVRNTRH-UHFFFAOYSA-N
MW448.34 g/mol
LogP5.03
Rot. Bonds3

About 1-[(2-bromo-4-fluorophenyl)methyl]-3-(2-tert-butyl-4-pyridinyl)-5,5-dimethylimidazolidine-2,4-dione

1-[(2-bromo-4-fluorophenyl)methyl]-3-(2-tert-butyl-4-pyridinyl)-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 68677143) has the molecular formula C21H23BrFN3O2 and a molecular weight of 448.34 g/mol. Its IUPAC name is 1-[(2-bromo-4-fluorophenyl)methyl]-3-(2-tert-butyl-4-pyridinyl)-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[(2-bromo-4-fluorophenyl)methyl]-3-(2-tert-butyl-4-pyridinyl)-5,5-dimethylimidazolidine-2,4-dione
PubChem CID68677143
Molecular FormulaC21H23BrFN3O2
Molecular Weight448.34 g/mol
Exact Mass447.10
IUPAC Name1-[(2-bromo-4-fluorophenyl)methyl]-3-(2-tert-butyl-4-pyridinyl)-5,5-dimethylimidazolidine-2,4-dione
SMILESCC(C)(C)c1cc(N2C(=O)N(Cc3ccc(F)cc3Br)C(C)(C)C2=O)ccn1
InChIInChI=1S/C21H23BrFN3O2/c1-20(2,3)17-11-15(8-9-24-17)26-18(27)21(4,5)25(19(26)28)12-13-6-7-14(23)10-16(13)22/h6-11H,12H2,1-5H3
InChIKeyAVELMUIPVRNTRH-UHFFFAOYSA-N
XLogP5.03
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.34
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bromo-4-fluorophenyl)methyl]-3-(2-tert-butyl-4-pyridinyl)-5,5-dimethylimidazolidine-2,4-dione?
The IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-3-(2-tert-butyl-4-pyridinyl)-5,5-dimethylimidazolidine-2,4-dione (CID 68677143) is 1-[(2-bromo-4-fluorophenyl)methyl]-3-(2-tert-butyl-4-pyridinyl)-5,5-dimethylimidazolidine-2,4-dione.
What is the SMILES notation for 1-[(2-bromo-4-fluorophenyl)methyl]-3-(2-tert-butyl-4-pyridinyl)-5,5-dimethylimidazolidine-2,4-dione?
The canonical SMILES for 1-[(2-bromo-4-fluorophenyl)methyl]-3-(2-tert-butyl-4-pyridinyl)-5,5-dimethylimidazolidine-2,4-dione is CC(C)(C)c1cc(N2C(=O)N(Cc3ccc(F)cc3Br)C(C)(C)C2=O)ccn1.
What is the InChIKey of 1-[(2-bromo-4-fluorophenyl)methyl]-3-(2-tert-butyl-4-pyridinyl)-5,5-dimethylimidazolidine-2,4-dione?
The InChIKey is AVELMUIPVRNTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrFN3O2/c1-20(2,3)17-11-15(8-9-24-17)26-18(27)21(4,5)25(19(26)28)12-13-6-7-14(23)10-16(13)22/h6-11H,12H2,1-5H3.
What are the key properties of 1-[(2-bromo-4-fluorophenyl)methyl]-3-(2-tert-butyl-4-pyridinyl)-5,5-dimethylimidazolidine-2,4-dione?
1-[(2-bromo-4-fluorophenyl)methyl]-3-(2-tert-butyl-4-pyridinyl)-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 448.34 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-fluorophenyl)methyl]-3-(2-tert-butyl-4-pyridinyl)-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 68677143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).