lithium;(E)-2-bromo-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoic acid;ethyl (E)-2-bromo-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoate;hydroxide

C32H25Br2F6LiN4O5 — CID 158326979

IUPAClithium;(E)-2-bromo-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoic acid;ethyl (E)-2-bromo-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoate;hydroxide
SMILESCCOC(=O)/C(Br)=C\c1ccnc(-c2cc(C)cc(C(F)(F)F)c2)n1.Cc1cc(-c2nccc(/C=C(/Br)C(=O)O)n2)cc(C(F)(F)F)c1.[Li+].[OH-]
InChIInChI=1S/C17H14BrF3N2O2.C15H10BrF3N2O2.Li.H2O/c1-3-25-16(24)14(18)9-13-4-5-22-15(23-13)11-6-10(2)7-12(8-11)17(19,20)21;1-8-4-9(6-10(5-8)15(17,18)19)13-20-3-2-11(21-13)7-12(16)14(22)23;;/h4-9H,3H2,1-2H3;2-7H,1H3,(H,22,23);;1H2/q;;+1;/p-1/b14-9+;12-7+;;
InChIKeyGPNLYPHRPKZVLL-DZCHFQTHSA-M
MW826.31 g/mol
LogP5.89
Rot. Bonds7

About lithium;(E)-2-bromo-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoic acid;ethyl (E)-2-bromo-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoate;hydroxide

lithium;(E)-2-bromo-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoic acid;ethyl (E)-2-bromo-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoate;hydroxide (PubChem CID 158326979) has the molecular formula C32H25Br2F6LiN4O5 and a molecular weight of 826.31 g/mol. Its IUPAC name is lithium;(E)-2-bromo-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoic acid;ethyl (E)-2-bromo-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoate;hydroxide.

Molecular Properties

Compound Namelithium;(E)-2-bromo-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoic acid;ethyl (E)-2-bromo-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoate;hydroxide
PubChem CID158326979
Molecular FormulaC32H25Br2F6LiN4O5
Molecular Weight826.31 g/mol
Exact Mass824.03
IUPAC Namelithium;(E)-2-bromo-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoic acid;ethyl (E)-2-bromo-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoate;hydroxide
SMILESCCOC(=O)/C(Br)=C\c1ccnc(-c2cc(C)cc(C(F)(F)F)c2)n1.Cc1cc(-c2nccc(/C=C(/Br)C(=O)O)n2)cc(C(F)(F)F)c1.[Li+].[OH-]
InChIInChI=1S/C17H14BrF3N2O2.C15H10BrF3N2O2.Li.H2O/c1-3-25-16(24)14(18)9-13-4-5-22-15(23-13)11-6-10(2)7-12(8-11)17(19,20)21;1-8-4-9(6-10(5-8)15(17,18)19)13-20-3-2-11(21-13)7-12(16)14(22)23;;/h4-9H,3H2,1-2H3;2-7H,1H3,(H,22,23);;1H2/q;;+1;/p-1/b14-9+;12-7+;;
InChIKeyGPNLYPHRPKZVLL-DZCHFQTHSA-M
XLogP5.89
TPSA145.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.31
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze lithium;(E)-2-bromo-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoic acid;ethyl (E)-2-bromo-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoate;hydroxide with MolForge

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Related Compounds

(S)-1-(2-(Difluoromethyl)pyridin-4-yl)-4-fluoro-1-(3-(pyrimidin-5-yl)phenyl)-1H-isoindol-3-amine hemifumarate
CID 118753440
(E)-but-2-enedioic acid;(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(5-pyrimidin-5-yl(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl)isoindol-1-amine
CID 118753413
Ethyl-3-[5-(3-methyl-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}phenyl)pyridin-2-yl]prop-2-enoate
CID 118092832
methyl (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoate
CID 130176980
methyl (Z)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoate
CID 130176981
(Z)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-bromoprop-2-enoic acid
CID 130176993
(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoic acid
CID 130176999
(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-bromoprop-2-enoic acid
CID 130177006
methyl (Z)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-bromoprop-2-enoate
CID 130177025
ethyl (Z)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-bromoprop-2-enoate
CID 130177031
ethyl (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-bromoprop-2-enoate
CID 130197139
methyl (E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-bromoprop-2-enoate
CID 130197388

Frequently Asked Questions

What is the IUPAC name of lithium;(E)-2-bromo-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoic acid;ethyl (E)-2-bromo-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoate;hydroxide?
The IUPAC name of lithium;(E)-2-bromo-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoic acid;ethyl (E)-2-bromo-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoate;hydroxide (CID 158326979) is lithium;(E)-2-bromo-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoic acid;ethyl (E)-2-bromo-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoate;hydroxide.
What is the SMILES notation for lithium;(E)-2-bromo-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoic acid;ethyl (E)-2-bromo-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoate;hydroxide?
The canonical SMILES for lithium;(E)-2-bromo-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoic acid;ethyl (E)-2-bromo-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoate;hydroxide is CCOC(=O)/C(Br)=C\c1ccnc(-c2cc(C)cc(C(F)(F)F)c2)n1.Cc1cc(-c2nccc(/C=C(/Br)C(=O)O)n2)cc(C(F)(F)F)c1.[Li+].[OH-].
What is the InChIKey of lithium;(E)-2-bromo-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoic acid;ethyl (E)-2-bromo-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoate;hydroxide?
The InChIKey is GPNLYPHRPKZVLL-DZCHFQTHSA-M. The full InChI is InChI=1S/C17H14BrF3N2O2.C15H10BrF3N2O2.Li.H2O/c1-3-25-16(24)14(18)9-13-4-5-22-15(23-13)11-6-10(2)7-12(8-11)17(19,20)21;1-8-4-9(6-10(5-8)15(17,18)19)13-20-3-2-11(21-13)7-12(16)14(22)23;;/h4-9H,3H2,1-2H3;2-7H,1H3,(H,22,23);;1H2/q;;+1;/p-1/b14-9+;12-7+;;.
What are the key properties of lithium;(E)-2-bromo-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoic acid;ethyl (E)-2-bromo-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoate;hydroxide?
lithium;(E)-2-bromo-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoic acid;ethyl (E)-2-bromo-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoate;hydroxide has a molecular weight of 826.31 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(E)-2-bromo-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoic acid;ethyl (E)-2-bromo-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoate;hydroxide is sourced from PubChem (CID 158326979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).