lithium;2-(4-aminophenyl)ethanol;5-bromo-2-chloropyrimidine;2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethanol;2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl methanesulfonate;1-[2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl]piperidine-4-carboxylic acid;methyl 1-[2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate;hydroxide

C85H101Br5ClLiN14O12S — CID 159414579

IUPAClithium;2-(4-aminophenyl)ethanol;5-bromo-2-chloropyrimidine;2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethanol;2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl methanesulfonate;1-[2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl]piperidine-4-carboxylic acid;methyl 1-[2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate;hydroxide
SMILESCOC(=O)C1CCN(CCc2ccc(Cc3ncc(Br)cn3)cc2)CC1.COC(=O)C1CCNCC1.CS(=O)(=O)OCCc1ccc(Cc2ncc(Br)cn2)cc1.Clc1ncc(Br)cn1.Nc1ccc(CCO)cc1.O=C(O)C1CCN(CCc2ccc(Cc3ncc(Br)cn3)cc2)CC1.OCCc1ccc(Cc2ncc(Br)cn2)cc1.[Li+].[OH-]
InChIInChI=1S/C20H24BrN3O2.C19H22BrN3O2.C14H15BrN2O3S.C13H13BrN2O.C8H11NO.C7H13NO2.C4H2BrClN2.Li.H2O/c1-26-20(25)17-7-10-24(11-8-17)9-6-15-2-4-16(5-3-15)12-19-22-13-18(21)14-23-19;20-17-12-21-18(22-13-17)11-15-3-1-14(2-4-15)5-8-23-9-6-16(7-10-23)19(24)25;1-21(18,19)20-7-6-11-2-4-12(5-3-11)8-14-16-9-13(15)10-17-14;14-12-8-15-13(16-9-12)7-11-3-1-10(2-4-11)5-6-17;9-8-3-1-7(2-4-8)5-6-10;1-10-7(9)6-2-4-8-5-3-6;5-3-1-7-4(6)8-2-3;;/h2-5,13-14,17H,6-12H2,1H3;1-4,12-13,16H,5-11H2,(H,24,25);2-5,9-10H,6-8H2,1H3;1-4,8-9,17H,5-7H2;1-4,10H,5-6,9H2;6,8H,2-5H2,1H3;1-2H;;1H2/q;;;;;;;+1;/p-1
InChIKeyLOZQKUDKWQBMFP-UHFFFAOYSA-M
MW1984.81 g/mol
LogP10.82
Rot. Bonds25

About lithium;2-(4-aminophenyl)ethanol;5-bromo-2-chloropyrimidine;2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethanol;2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl methanesulfonate;1-[2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl]piperidine-4-carboxylic acid;methyl 1-[2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate;hydroxide

lithium;2-(4-aminophenyl)ethanol;5-bromo-2-chloropyrimidine;2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethanol;2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl methanesulfonate;1-[2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl]piperidine-4-carboxylic acid;methyl 1-[2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate;hydroxide (PubChem CID 159414579) has the molecular formula C85H101Br5ClLiN14O12S and a molecular weight of 1984.81 g/mol. Its IUPAC name is lithium;2-(4-aminophenyl)ethanol;5-bromo-2-chloropyrimidine;2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethanol;2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl methanesulfonate;1-[2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl]piperidine-4-carboxylic acid;methyl 1-[2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate;hydroxide.

Molecular Properties

Compound Namelithium;2-(4-aminophenyl)ethanol;5-bromo-2-chloropyrimidine;2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethanol;2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl methanesulfonate;1-[2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl]piperidine-4-carboxylic acid;methyl 1-[2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate;hydroxide
PubChem CID159414579
Molecular FormulaC85H101Br5ClLiN14O12S
Molecular Weight1984.81 g/mol
Exact Mass1978.32
IUPAC Namelithium;2-(4-aminophenyl)ethanol;5-bromo-2-chloropyrimidine;2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethanol;2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl methanesulfonate;1-[2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl]piperidine-4-carboxylic acid;methyl 1-[2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate;hydroxide
SMILESCOC(=O)C1CCN(CCc2ccc(Cc3ncc(Br)cn3)cc2)CC1.COC(=O)C1CCNCC1.CS(=O)(=O)OCCc1ccc(Cc2ncc(Br)cn2)cc1.Clc1ncc(Br)cn1.Nc1ccc(CCO)cc1.O=C(O)C1CCN(CCc2ccc(Cc3ncc(Br)cn3)cc2)CC1.OCCc1ccc(Cc2ncc(Br)cn2)cc1.[Li+].[OH-]
InChIInChI=1S/C20H24BrN3O2.C19H22BrN3O2.C14H15BrN2O3S.C13H13BrN2O.C8H11NO.C7H13NO2.C4H2BrClN2.Li.H2O/c1-26-20(25)17-7-10-24(11-8-17)9-6-15-2-4-16(5-3-15)12-19-22-13-18(21)14-23-19;20-17-12-21-18(22-13-17)11-15-3-1-14(2-4-15)5-8-23-9-6-16(7-10-23)19(24)25;1-21(18,19)20-7-6-11-2-4-12(5-3-11)8-14-16-9-13(15)10-17-14;14-12-8-15-13(16-9-12)7-11-3-1-10(2-4-11)5-6-17;9-8-3-1-7(2-4-8)5-6-10;1-10-7(9)6-2-4-8-5-3-6;5-3-1-7-4(6)8-2-3;;/h2-5,13-14,17H,6-12H2,1H3;1-4,12-13,16H,5-11H2,(H,24,25);2-5,9-10H,6-8H2,1H3;1-4,8-9,17H,5-7H2;1-4,10H,5-6,9H2;6,8H,2-5H2,1H3;1-2H;;1H2/q;;;;;;;+1;/p-1
InChIKeyLOZQKUDKWQBMFP-UHFFFAOYSA-M
XLogP10.82
TPSA377.16 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds25
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001984.81
LogP ≤ 510.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze lithium;2-(4-aminophenyl)ethanol;5-bromo-2-chloropyrimidine;2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethanol;2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl methanesulfonate;1-[2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl]piperidine-4-carboxylic acid;methyl 1-[2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;2-(4-aminophenyl)ethanol;5-bromo-2-chloropyrimidine;2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethanol;2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl methanesulfonate;1-[2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl]piperidine-4-carboxylic acid;methyl 1-[2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate;hydroxide?
The IUPAC name of lithium;2-(4-aminophenyl)ethanol;5-bromo-2-chloropyrimidine;2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethanol;2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl methanesulfonate;1-[2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl]piperidine-4-carboxylic acid;methyl 1-[2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate;hydroxide (CID 159414579) is lithium;2-(4-aminophenyl)ethanol;5-bromo-2-chloropyrimidine;2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethanol;2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl methanesulfonate;1-[2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl]piperidine-4-carboxylic acid;methyl 1-[2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate;hydroxide.
What is the SMILES notation for lithium;2-(4-aminophenyl)ethanol;5-bromo-2-chloropyrimidine;2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethanol;2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl methanesulfonate;1-[2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl]piperidine-4-carboxylic acid;methyl 1-[2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate;hydroxide?
The canonical SMILES for lithium;2-(4-aminophenyl)ethanol;5-bromo-2-chloropyrimidine;2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethanol;2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl methanesulfonate;1-[2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl]piperidine-4-carboxylic acid;methyl 1-[2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate;hydroxide is COC(=O)C1CCN(CCc2ccc(Cc3ncc(Br)cn3)cc2)CC1.COC(=O)C1CCNCC1.CS(=O)(=O)OCCc1ccc(Cc2ncc(Br)cn2)cc1.Clc1ncc(Br)cn1.Nc1ccc(CCO)cc1.O=C(O)C1CCN(CCc2ccc(Cc3ncc(Br)cn3)cc2)CC1.OCCc1ccc(Cc2ncc(Br)cn2)cc1.[Li+].[OH-].
What is the InChIKey of lithium;2-(4-aminophenyl)ethanol;5-bromo-2-chloropyrimidine;2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethanol;2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl methanesulfonate;1-[2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl]piperidine-4-carboxylic acid;methyl 1-[2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate;hydroxide?
The InChIKey is LOZQKUDKWQBMFP-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H24BrN3O2.C19H22BrN3O2.C14H15BrN2O3S.C13H13BrN2O.C8H11NO.C7H13NO2.C4H2BrClN2.Li.H2O/c1-26-20(25)17-7-10-24(11-8-17)9-6-15-2-4-16(5-3-15)12-19-22-13-18(21)14-23-19;20-17-12-21-18(22-13-17)11-15-3-1-14(2-4-15)5-8-23-9-6-16(7-10-23)19(24)25;1-21(18,19)20-7-6-11-2-4-12(5-3-11)8-14-16-9-13(15)10-17-14;14-12-8-15-13(16-9-12)7-11-3-1-10(2-4-11)5-6-17;9-8-3-1-7(2-4-8)5-6-10;1-10-7(9)6-2-4-8-5-3-6;5-3-1-7-4(6)8-2-3;;/h2-5,13-14,17H,6-12H2,1H3;1-4,12-13,16H,5-11H2,(H,24,25);2-5,9-10H,6-8H2,1H3;1-4,8-9,17H,5-7H2;1-4,10H,5-6,9H2;6,8H,2-5H2,1H3;1-2H;;1H2/q;;;;;;;+1;/p-1.
What are the key properties of lithium;2-(4-aminophenyl)ethanol;5-bromo-2-chloropyrimidine;2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethanol;2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl methanesulfonate;1-[2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl]piperidine-4-carboxylic acid;methyl 1-[2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate;hydroxide?
lithium;2-(4-aminophenyl)ethanol;5-bromo-2-chloropyrimidine;2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethanol;2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl methanesulfonate;1-[2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl]piperidine-4-carboxylic acid;methyl 1-[2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate;hydroxide has a molecular weight of 1984.81 g/mol, XLogP of 10.82, 25 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-(4-aminophenyl)ethanol;5-bromo-2-chloropyrimidine;2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethanol;2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl methanesulfonate;1-[2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl]piperidine-4-carboxylic acid;methyl 1-[2-[4-[(5-bromopyrimidin-2-yl)methyl]phenyl]ethyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate;hydroxide is sourced from PubChem (CID 159414579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).