1-[2-[[5-bromo-4-[2-[1-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione

C22H22BrFN6O2S — CID 11713516

IUPAC1-[2-[[5-bromo-4-[2-[1-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC(c1ccc(F)cc1)c1ncc(-c2nc(NCCN3C(=O)NC(=O)C3(C)C)ncc2Br)s1
InChIInChI=1S/C22H22BrFN6O2S/c1-12(13-4-6-14(24)7-5-13)18-26-11-16(33-18)17-15(23)10-27-20(28-17)25-8-9-30-21(32)29-19(31)22(30,2)3/h4-7,10-12H,8-9H2,1-3H3,(H,25,27,28)(H,29,31,32)
InChIKeyHIQUUUGKPKTYFY-UHFFFAOYSA-N
MW533.43 g/mol
LogP4.40
Rot. Bonds7

About 1-[2-[[5-bromo-4-[2-[1-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione

1-[2-[[5-bromo-4-[2-[1-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 11713516) has the molecular formula C22H22BrFN6O2S and a molecular weight of 533.43 g/mol. Its IUPAC name is 1-[2-[[5-bromo-4-[2-[1-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[2-[[5-bromo-4-[2-[1-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
PubChem CID11713516
Molecular FormulaC22H22BrFN6O2S
Molecular Weight533.43 g/mol
Exact Mass532.07
IUPAC Name1-[2-[[5-bromo-4-[2-[1-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC(c1ccc(F)cc1)c1ncc(-c2nc(NCCN3C(=O)NC(=O)C3(C)C)ncc2Br)s1
InChIInChI=1S/C22H22BrFN6O2S/c1-12(13-4-6-14(24)7-5-13)18-26-11-16(33-18)17-15(23)10-27-20(28-17)25-8-9-30-21(32)29-19(31)22(30,2)3/h4-7,10-12H,8-9H2,1-3H3,(H,25,27,28)(H,29,31,32)
InChIKeyHIQUUUGKPKTYFY-UHFFFAOYSA-N
XLogP4.40
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.43
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[5-bromo-4-[2-[1-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione?
The IUPAC name of 1-[2-[[5-bromo-4-[2-[1-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione (CID 11713516) is 1-[2-[[5-bromo-4-[2-[1-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione.
What is the SMILES notation for 1-[2-[[5-bromo-4-[2-[1-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione?
The canonical SMILES for 1-[2-[[5-bromo-4-[2-[1-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione is CC(c1ccc(F)cc1)c1ncc(-c2nc(NCCN3C(=O)NC(=O)C3(C)C)ncc2Br)s1.
What is the InChIKey of 1-[2-[[5-bromo-4-[2-[1-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione?
The InChIKey is HIQUUUGKPKTYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrFN6O2S/c1-12(13-4-6-14(24)7-5-13)18-26-11-16(33-18)17-15(23)10-27-20(28-17)25-8-9-30-21(32)29-19(31)22(30,2)3/h4-7,10-12H,8-9H2,1-3H3,(H,25,27,28)(H,29,31,32).
What are the key properties of 1-[2-[[5-bromo-4-[2-[1-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione?
1-[2-[[5-bromo-4-[2-[1-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 533.43 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-bromo-4-[2-[1-(4-fluorophenyl)ethyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 11713516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).