1-[2-Fluoro-6-(trifluoromethyl)benzyl]-5-iodo-6-methylpyrimidine-2,4(1H,3H)-dione - CAS 1150560-54-5

Name: 1-[2-Fluoro-6-(trifluoromethyl)benzyl]-5-iodo-6-methylpyrimidine-2,4(1H,3H)-dione
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB003472
Product Name:	1-[2-Fluoro-6-(trifluoromethyl)benzyl]-5-iodo-6-methylpyrimidine-2,4(1H,3H)-dione
CAS:	1150560-54-5
Synonyms:	1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-iodo-6-methylpyrimidine-2,4-dione; 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-iodo-6-methylpyrimidine-2,4-dione

Technical Data

IUPAC Name:	1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-iodo-6-methylpyrimidine-2,4-dione
Description:	1-[2-Fluoro-6-(trifluoromethyl)benzyl]-5-iodo-6-methylpyrimidine-2,4(1H,3H)-dione (CAS# 1150560-54-5) is an intermediate in the synthesis of Elagolix, a gonadotropin-releasing hormone antagonist (GnRH) used in the treatment of endometriosis.
Molecular Weight:	428.12
Molecular Formula:	C13H9F4IN2O2
Canonical SMILES:	CC1=C(C(=O)NC(=O)N1CC2=C(C=CC=C2F)C(F)(F)F)I
InChI:	InChI=1S/C13H9F4IN2O2/c1-6-10(18)11(21)19-12(22)20(6)5-7-8(13(15,16)17)3-2-4-9(7)14/h2-4H,5H2,1H3,(H,19,21,22)
InChI Key:	TZBUKGISILNJCR-UHFFFAOYSA-N
Storage:	Keep in dark place, Sealed in dry, 2-8 °C
LogP:	3.06810

GHS Hazard Statement:	H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (20%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation]; H320 (80%): Causes eye irritation [Warning Serious eye damage/eye irritation]; H332 (20%): Harmful if inhaled [Warning Acute toxicity, inhalation]; H361 (80%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Precautionary Statement:	P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
CN-112125855-A	Synthesis method of oxaagolide intermediate 1- (2-fluoro-6-trifluoromethylbenzyl) -5-iodo-6-methyluracil	20200925
WO-2021130776-A1	An improved process for the preparation of 4-({(1 r)-2-[5-(2-fluoro-3methoxyphenyl)-3-{[2-fluoro-6-(trifluoro methyl) phenyl]methyl}-4-methyl-2,6-dioxo-3,6dihydropyrimidin-1(2 h)-yl]-1-phenylethyl}amino)butanoic acid or its pharmaceutically acceptable salts	20191227
US-2021078956-A1	Process for preparing elagolix sodium and intermediates thereof	20190918
WO-2021054896-A1	Process for preparing elagolix sodium and intermediates thereof	20190918
WO-2020194115-A1	Process for the preparation of elagolix sodium and intermediates thereof	20190325

Complexity:	521
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	427.96449
Formal Charge:	0
Heavy Atom Count:	22
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	427.96449
Rotatable Bond Count:	2
Topological Polar Surface Area:	49.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7