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ML179

CAT: 0013-GTR19155630-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19155630-01Size:1 g
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Description
ML179 is a potent and selective inverse agonist of liver receptor homolog-1 (LRH1, NR5A2) with IC50 of 320 nM.
CAS Number
1883548-87-5
Product Name Alternative
ML-179
Purity
>98% (HPLC)
Solubility
In Vitro: DMSO : 12.5 mg/mL (29.59 mM)
Smiles
C1CCC (CC1) N2C (=O) CC (NC2=O) N3CCN (CC3) C4=CC=CC (=C4) C (F) (F) F
Molecular Formula
C21H27F3N4O2
Molecular Weight
424.5
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

3-cyclohexyl-6-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)pyrimidine-2,4(1H,3H)-dione

3-cyclohexyl-6-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]-1H-pyrimidine-2,4-dione is a member of piperazines.

CAS Number1883548-87-5
PubChem CID45100448
IUPAC Name3-cyclohexyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione
Molecular FormulaC21H25F3N4O2
Molecular Weight422.4
XLogP3.8
Topological Polar Surface Area55.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count30
Formal Charge0
Complexity682
SMILES
C1CCC(CC1)N2C(=O)C=C(NC2=O)N3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F
InChI
InChI=1S/C21H25F3N4O2/c22-21(23,24)15-5-4-8-17(13-15)26-9-11-27(12-10-26)18-14-19(29)28(20(30)25-18)16-6-2-1-3-7-16/h4-5,8,13-14,16H,1-3,6-7,9-12H2,(H,25,30)
InChIKey
MFABFKUNLDYKGH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-cyclohexyl-6-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)pyrimidine-2,4(1H,3H)-dione
CAS: 1883548-87-5
CID: 45100448
Formula: C21H25F3N4O2
MW: 422.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight422.4
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass422.19296054
Monoisotopic Mass422.19296054
Topological Polar Surface Area55.9 Ų
Heavy Atom Count30
Formal Charge0
Complexity682
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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