3-[4-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-4-oxobutyl]imidazolidine-2,4-dione

C23H25F3N6O3 — CID 125016515

IUPAC3-[4-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-4-oxobutyl]imidazolidine-2,4-dione
SMILESNc1ncc(-c2cccc(C(F)(F)F)c2)c([C@@H]2CCCCN2C(=O)CCCN2C(=O)CNC2=O)n1
InChIInChI=1S/C23H25F3N6O3/c24-23(25,26)15-6-3-5-14(11-15)16-12-28-21(27)30-20(16)17-7-1-2-9-31(17)18(33)8-4-10-32-19(34)13-29-22(32)35/h3,5-6,11-12,17H,1-2,4,7-10,13H2,(H,29,35)(H2,27,28,30)/t17-/m0/s1
InChIKeyXBAUGVBLYLZGOF-KRWDZBQOSA-N
MW490.49 g/mol
LogP3.13
Rot. Bonds6

About 3-[4-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-4-oxobutyl]imidazolidine-2,4-dione

3-[4-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-4-oxobutyl]imidazolidine-2,4-dione (PubChem CID 125016515) has the molecular formula C23H25F3N6O3 and a molecular weight of 490.49 g/mol. Its IUPAC name is 3-[4-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-4-oxobutyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[4-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-4-oxobutyl]imidazolidine-2,4-dione
PubChem CID125016515
Molecular FormulaC23H25F3N6O3
Molecular Weight490.49 g/mol
Exact Mass490.19
IUPAC Name3-[4-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-4-oxobutyl]imidazolidine-2,4-dione
SMILESNc1ncc(-c2cccc(C(F)(F)F)c2)c([C@@H]2CCCCN2C(=O)CCCN2C(=O)CNC2=O)n1
InChIInChI=1S/C23H25F3N6O3/c24-23(25,26)15-6-3-5-14(11-15)16-12-28-21(27)30-20(16)17-7-1-2-9-31(17)18(33)8-4-10-32-19(34)13-29-22(32)35/h3,5-6,11-12,17H,1-2,4,7-10,13H2,(H,29,35)(H2,27,28,30)/t17-/m0/s1
InChIKeyXBAUGVBLYLZGOF-KRWDZBQOSA-N
XLogP3.13
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-2-cyclopentylethanone
CID 95837022
1-[(2R)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone
CID 95836834
1-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-3-indazol-1-ylpropan-1-one
CID 129455118
N-[2-[2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 110266950
3-[4-[(2S)-2-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]pyrrolidin-1-yl]-4-oxobutyl]imidazolidine-2,4-dione
CID 92616416
1-[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 95815204
1-[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 95837208
1-[2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-methoxyethanone
CID 110253101
1-[(2R)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 95815187
1-[2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 110266816
1-[(2R)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4-(azepan-1-yl)butan-1-one
CID 124941489
[(2R)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 95836747

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-4-oxobutyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[4-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-4-oxobutyl]imidazolidine-2,4-dione (CID 125016515) is 3-[4-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-4-oxobutyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[4-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-4-oxobutyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[4-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-4-oxobutyl]imidazolidine-2,4-dione is Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@@H]2CCCCN2C(=O)CCCN2C(=O)CNC2=O)n1.
What is the InChIKey of 3-[4-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-4-oxobutyl]imidazolidine-2,4-dione?
The InChIKey is XBAUGVBLYLZGOF-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25F3N6O3/c24-23(25,26)15-6-3-5-14(11-15)16-12-28-21(27)30-20(16)17-7-1-2-9-31(17)18(33)8-4-10-32-19(34)13-29-22(32)35/h3,5-6,11-12,17H,1-2,4,7-10,13H2,(H,29,35)(H2,27,28,30)/t17-/m0/s1.
What are the key properties of 3-[4-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-4-oxobutyl]imidazolidine-2,4-dione?
3-[4-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-4-oxobutyl]imidazolidine-2,4-dione has a molecular weight of 490.49 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-4-oxobutyl]imidazolidine-2,4-dione is sourced from PubChem (CID 125016515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).