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Details

Stereochemistry ACHIRAL
Molecular Formula C20H24F4N4O3.ClH.H2O
Molecular Weight 498.899
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of RS-100975 MONOHYDROCHLORIDE MONOHYDRATE

SMILES

O.Cl.CC1=CNC(=O)N(CCCN2CCN(CC2)C3=C(OCC(F)(F)F)C=C(F)C=C3)C1=O

InChI

InChIKey=YABNLHVFWBCONL-UHFFFAOYSA-N
InChI=1S/C20H24F4N4O3.ClH.H2O/c1-14-12-25-19(30)28(18(14)29)6-2-5-26-7-9-27(10-8-26)16-4-3-15(21)11-17(16)31-13-20(22,23)24;;/h3-4,11-12H,2,5-10,13H2,1H3,(H,25,30);1H;1H2

HIDE SMILES / InChI

Molecular Formula ClH
Molecular Weight 36.461
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C20H24F4N4O3
Molecular Weight 444.4232
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula H2O
Molecular Weight 18.0153
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

PubMed

PubMed

TitleDatePubMed
Substance Class Chemical
Created
by admin
on Fri Dec 15 15:59:35 GMT 2023
Edited
by admin
on Fri Dec 15 15:59:35 GMT 2023
Record UNII
3DNK32PW1E
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
RS-100975 MONOHYDROCHLORIDE MONOHYDRATE
Code English
3-(3-(4-(4-FLUORO-2-(2,2,2-TRIFLUORO-ETHOXY)-PHENYL)-PIPERAZIN-1-YL)-PROPYL)-5-METHYL-1H-PYRIMIDINE-2,4-DIONE HYDROCHLORIDE HYDRATE
Systematic Name English
2,4(1H,3H)-PYRIMIDINEDIONE, 3-(3-(4-(4-FLUORO-2-(2,2,2-TRIFLUOROETHOXY)PHENYL)-1-PIPERAZINYL)PROPYL)-5-METHYL-, HYDROCHLORIDE, HYDRATE (1:1:1)
Systematic Name English
Code System Code Type Description
PUBCHEM
133082470
Created by admin on Fri Dec 15 15:59:35 GMT 2023 , Edited by admin on Fri Dec 15 15:59:35 GMT 2023
PRIMARY
FDA UNII
3DNK32PW1E
Created by admin on Fri Dec 15 15:59:35 GMT 2023 , Edited by admin on Fri Dec 15 15:59:35 GMT 2023
PRIMARY
CAS
190130-72-4
Created by admin on Fri Dec 15 15:59:35 GMT 2023 , Edited by admin on Fri Dec 15 15:59:35 GMT 2023
PRIMARY
Related Record Type Details
ANHYDROUS->SOLVATE
PARENT -> SALT/SOLVATE