lithium;ethyl 2-(2-aminophenyl)acetate;ethyl 2-chloroquinazoline-4-carboxylate;ethyl 2-[2-[[2-(3-ethylphenyl)quinazoline-4-carbonyl]amino]phenyl]acetate;ethyl 2-(3-ethylphenyl)quinazoline-4-carboxylate;2-(3-ethylphenyl)quinazoline-4-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;hydroxide

C96H98BClLiN11O16 — CID 159702980

IUPAClithium;ethyl 2-(2-aminophenyl)acetate;ethyl 2-chloroquinazoline-4-carboxylate;ethyl 2-[2-[[2-(3-ethylphenyl)quinazoline-4-carbonyl]amino]phenyl]acetate;ethyl 2-(3-ethylphenyl)quinazoline-4-carboxylate;2-(3-ethylphenyl)quinazoline-4-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;hydroxide
SMILESCC(C)(C)OC(=O)NCc1cccc(B(O)O)c1.CCOC(=O)Cc1ccccc1N.CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CC)c2)nc2ccccc12.CCOC(=O)c1nc(-c2cccc(CC)c2)nc2ccccc12.CCOC(=O)c1nc(Cl)nc2ccccc12.CCc1cccc(-c2nc(C(=O)O)c3ccccc3n2)c1.[Li+].[OH-]
InChIInChI=1S/C27H25N3O3.C19H18N2O2.C17H14N2O2.C12H18BNO4.C11H9ClN2O2.C10H13NO2.Li.H2O/c1-3-18-10-9-12-20(16-18)26-28-23-15-8-6-13-21(23)25(30-26)27(32)29-22-14-7-5-11-19(22)17-24(31)33-4-2;1-3-13-8-7-9-14(12-13)18-20-16-11-6-5-10-15(16)17(21-18)19(22)23-4-2;1-2-11-6-5-7-12(10-11)16-18-14-9-4-3-8-13(14)15(19-16)17(20)21;1-12(2,3)18-11(15)14-8-9-5-4-6-10(7-9)13(16)17;1-2-16-10(15)9-7-5-3-4-6-8(7)13-11(12)14-9;1-2-13-10(12)7-8-5-3-4-6-9(8)11;;/h5-16H,3-4,17H2,1-2H3,(H,29,32);5-12H,3-4H2,1-2H3;3-10H,2H2,1H3,(H,20,21);4-7,16-17H,8H2,1-3H3,(H,14,15);3-6H,2H2,1H3;3-6H,2,7,11H2,1H3;;1H2/q;;;;;;+1;/p-1
InChIKeyMXWAIHHFIBAJDD-UHFFFAOYSA-M
MW1715.11 g/mol
LogP13.86
Rot. Bonds22

About lithium;ethyl 2-(2-aminophenyl)acetate;ethyl 2-chloroquinazoline-4-carboxylate;ethyl 2-[2-[[2-(3-ethylphenyl)quinazoline-4-carbonyl]amino]phenyl]acetate;ethyl 2-(3-ethylphenyl)quinazoline-4-carboxylate;2-(3-ethylphenyl)quinazoline-4-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;hydroxide

lithium;ethyl 2-(2-aminophenyl)acetate;ethyl 2-chloroquinazoline-4-carboxylate;ethyl 2-[2-[[2-(3-ethylphenyl)quinazoline-4-carbonyl]amino]phenyl]acetate;ethyl 2-(3-ethylphenyl)quinazoline-4-carboxylate;2-(3-ethylphenyl)quinazoline-4-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;hydroxide (PubChem CID 159702980) has the molecular formula C96H98BClLiN11O16 and a molecular weight of 1715.11 g/mol. Its IUPAC name is lithium;ethyl 2-(2-aminophenyl)acetate;ethyl 2-chloroquinazoline-4-carboxylate;ethyl 2-[2-[[2-(3-ethylphenyl)quinazoline-4-carbonyl]amino]phenyl]acetate;ethyl 2-(3-ethylphenyl)quinazoline-4-carboxylate;2-(3-ethylphenyl)quinazoline-4-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;hydroxide.

Molecular Properties

Compound Namelithium;ethyl 2-(2-aminophenyl)acetate;ethyl 2-chloroquinazoline-4-carboxylate;ethyl 2-[2-[[2-(3-ethylphenyl)quinazoline-4-carbonyl]amino]phenyl]acetate;ethyl 2-(3-ethylphenyl)quinazoline-4-carboxylate;2-(3-ethylphenyl)quinazoline-4-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;hydroxide
PubChem CID159702980
Molecular FormulaC96H98BClLiN11O16
Molecular Weight1715.11 g/mol
Exact Mass1713.71
IUPAC Namelithium;ethyl 2-(2-aminophenyl)acetate;ethyl 2-chloroquinazoline-4-carboxylate;ethyl 2-[2-[[2-(3-ethylphenyl)quinazoline-4-carbonyl]amino]phenyl]acetate;ethyl 2-(3-ethylphenyl)quinazoline-4-carboxylate;2-(3-ethylphenyl)quinazoline-4-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;hydroxide
SMILESCC(C)(C)OC(=O)NCc1cccc(B(O)O)c1.CCOC(=O)Cc1ccccc1N.CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CC)c2)nc2ccccc12.CCOC(=O)c1nc(-c2cccc(CC)c2)nc2ccccc12.CCOC(=O)c1nc(Cl)nc2ccccc12.CCc1cccc(-c2nc(C(=O)O)c3ccccc3n2)c1.[Li+].[OH-]
InChIInChI=1S/C27H25N3O3.C19H18N2O2.C17H14N2O2.C12H18BNO4.C11H9ClN2O2.C10H13NO2.Li.H2O/c1-3-18-10-9-12-20(16-18)26-28-23-15-8-6-13-21(23)25(30-26)27(32)29-22-14-7-5-11-19(22)17-24(31)33-4-2;1-3-13-8-7-9-14(12-13)18-20-16-11-6-5-10-15(16)17(21-18)19(22)23-4-2;1-2-11-6-5-7-12(10-11)16-18-14-9-4-3-8-13(14)15(19-16)17(20)21;1-12(2,3)18-11(15)14-8-9-5-4-6-10(7-9)13(16)17;1-2-16-10(15)9-7-5-3-4-6-8(7)13-11(12)14-9;1-2-13-10(12)7-8-5-3-4-6-9(8)11;;/h5-16H,3-4,17H2,1-2H3,(H,29,32);5-12H,3-4H2,1-2H3;3-10H,2H2,1H3,(H,20,21);4-7,16-17H,8H2,1-3H3,(H,14,15);3-6H,2H2,1H3;3-6H,2,7,11H2,1H3;;1H2/q;;;;;;+1;/p-1
InChIKeyMXWAIHHFIBAJDD-UHFFFAOYSA-M
XLogP13.86
TPSA409.53 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001715.11
LogP ≤ 513.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze lithium;ethyl 2-(2-aminophenyl)acetate;ethyl 2-chloroquinazoline-4-carboxylate;ethyl 2-[2-[[2-(3-ethylphenyl)quinazoline-4-carbonyl]amino]phenyl]acetate;ethyl 2-(3-ethylphenyl)quinazoline-4-carboxylate;2-(3-ethylphenyl)quinazoline-4-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;hydroxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carboxylate
CID 139560938
4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoic acid;bis((2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid);dimethyl (2S)-2-amino-4-methylidenepentanedioate;bis(dimethyl (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate)
CID 157110557
diiodomethane;N,N-dimethyl-6-[4-[(4-morpholin-4-ylcyclohexyl)amino]quinazolin-6-yl]pyridine-2-carboxamide;iodomethane;N-methylmethanamine;6-[4-[(4-morpholin-4-ylcyclohexyl)amino]quinazolin-6-yl]pyridine-2-carboxylic acid
CID 157345480
3-[4-amino-2-[2,2-bis(hydroxymethyl)morpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzamide;3-[4-amino-2-[2,2-bis(hydroxymethyl)morpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid;3-[4-amino-2-[2,2-bis(hydroxymethyl)morpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide;3-(4-amino-2-chloropyrido[2,3-d]pyrimidin-7-yl)-N-methylbenzamide;tert-butyl 2,2-bis(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2,2-bis(phenylmethoxymethyl)morpholine-4-carboxylate;tetrakis(1-ethoxypropane);[2-(hydroxymethyl)morpholin-2-yl]methanol;hydrochloride
CID 157462696
bis(4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoic acid);(2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid;dimethyl (2S)-2-amino-4-methylidenepentanedioate;bis(dimethyl (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate);methyl 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoate
CID 158100231
tert-butyl N-[(1S)-1-(4-chloroquinazolin-2-yl)propyl]carbamate;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate
CID 158313309
[2-Amino-6-[4,5-difluoro-2-(hydroxymethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 2-amino-4-methylpentanoate;4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 158575714
Lithium;ethyl 2-(2-aminophenyl)acetate;ethyl 1-chloro-2,7-naphthyridine-3-carboxylate;ethyl 2-[2-[[1-(3-ethylphenyl)-2,7-naphthyridine-3-carbonyl]amino]phenyl]acetate;ethyl 1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylate;1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;hydroxide
CID 158789658
2-[2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-methylpyrimidine-4-carboxylic acid;methyl 2-[2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-methylpyrimidine-4-carboxylate
CID 158954883
ethyl 7-fluoro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxylate;7-fluoro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxamide
CID 159530582
Sodium;2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate;hydroxide
CID 159765562
ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxamide
CID 159770013

Frequently Asked Questions

What is the IUPAC name of lithium;ethyl 2-(2-aminophenyl)acetate;ethyl 2-chloroquinazoline-4-carboxylate;ethyl 2-[2-[[2-(3-ethylphenyl)quinazoline-4-carbonyl]amino]phenyl]acetate;ethyl 2-(3-ethylphenyl)quinazoline-4-carboxylate;2-(3-ethylphenyl)quinazoline-4-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;hydroxide?
The IUPAC name of lithium;ethyl 2-(2-aminophenyl)acetate;ethyl 2-chloroquinazoline-4-carboxylate;ethyl 2-[2-[[2-(3-ethylphenyl)quinazoline-4-carbonyl]amino]phenyl]acetate;ethyl 2-(3-ethylphenyl)quinazoline-4-carboxylate;2-(3-ethylphenyl)quinazoline-4-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;hydroxide (CID 159702980) is lithium;ethyl 2-(2-aminophenyl)acetate;ethyl 2-chloroquinazoline-4-carboxylate;ethyl 2-[2-[[2-(3-ethylphenyl)quinazoline-4-carbonyl]amino]phenyl]acetate;ethyl 2-(3-ethylphenyl)quinazoline-4-carboxylate;2-(3-ethylphenyl)quinazoline-4-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;hydroxide.
What is the SMILES notation for lithium;ethyl 2-(2-aminophenyl)acetate;ethyl 2-chloroquinazoline-4-carboxylate;ethyl 2-[2-[[2-(3-ethylphenyl)quinazoline-4-carbonyl]amino]phenyl]acetate;ethyl 2-(3-ethylphenyl)quinazoline-4-carboxylate;2-(3-ethylphenyl)quinazoline-4-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;hydroxide?
The canonical SMILES for lithium;ethyl 2-(2-aminophenyl)acetate;ethyl 2-chloroquinazoline-4-carboxylate;ethyl 2-[2-[[2-(3-ethylphenyl)quinazoline-4-carbonyl]amino]phenyl]acetate;ethyl 2-(3-ethylphenyl)quinazoline-4-carboxylate;2-(3-ethylphenyl)quinazoline-4-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;hydroxide is CC(C)(C)OC(=O)NCc1cccc(B(O)O)c1.CCOC(=O)Cc1ccccc1N.CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CC)c2)nc2ccccc12.CCOC(=O)c1nc(-c2cccc(CC)c2)nc2ccccc12.CCOC(=O)c1nc(Cl)nc2ccccc12.CCc1cccc(-c2nc(C(=O)O)c3ccccc3n2)c1.[Li+].[OH-].
What is the InChIKey of lithium;ethyl 2-(2-aminophenyl)acetate;ethyl 2-chloroquinazoline-4-carboxylate;ethyl 2-[2-[[2-(3-ethylphenyl)quinazoline-4-carbonyl]amino]phenyl]acetate;ethyl 2-(3-ethylphenyl)quinazoline-4-carboxylate;2-(3-ethylphenyl)quinazoline-4-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;hydroxide?
The InChIKey is MXWAIHHFIBAJDD-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H25N3O3.C19H18N2O2.C17H14N2O2.C12H18BNO4.C11H9ClN2O2.C10H13NO2.Li.H2O/c1-3-18-10-9-12-20(16-18)26-28-23-15-8-6-13-21(23)25(30-26)27(32)29-22-14-7-5-11-19(22)17-24(31)33-4-2;1-3-13-8-7-9-14(12-13)18-20-16-11-6-5-10-15(16)17(21-18)19(22)23-4-2;1-2-11-6-5-7-12(10-11)16-18-14-9-4-3-8-13(14)15(19-16)17(20)21;1-12(2,3)18-11(15)14-8-9-5-4-6-10(7-9)13(16)17;1-2-16-10(15)9-7-5-3-4-6-8(7)13-11(12)14-9;1-2-13-10(12)7-8-5-3-4-6-9(8)11;;/h5-16H,3-4,17H2,1-2H3,(H,29,32);5-12H,3-4H2,1-2H3;3-10H,2H2,1H3,(H,20,21);4-7,16-17H,8H2,1-3H3,(H,14,15);3-6H,2H2,1H3;3-6H,2,7,11H2,1H3;;1H2/q;;;;;;+1;/p-1.
What are the key properties of lithium;ethyl 2-(2-aminophenyl)acetate;ethyl 2-chloroquinazoline-4-carboxylate;ethyl 2-[2-[[2-(3-ethylphenyl)quinazoline-4-carbonyl]amino]phenyl]acetate;ethyl 2-(3-ethylphenyl)quinazoline-4-carboxylate;2-(3-ethylphenyl)quinazoline-4-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;hydroxide?
lithium;ethyl 2-(2-aminophenyl)acetate;ethyl 2-chloroquinazoline-4-carboxylate;ethyl 2-[2-[[2-(3-ethylphenyl)quinazoline-4-carbonyl]amino]phenyl]acetate;ethyl 2-(3-ethylphenyl)quinazoline-4-carboxylate;2-(3-ethylphenyl)quinazoline-4-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;hydroxide has a molecular weight of 1715.11 g/mol, XLogP of 13.86, 22 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;ethyl 2-(2-aminophenyl)acetate;ethyl 2-chloroquinazoline-4-carboxylate;ethyl 2-[2-[[2-(3-ethylphenyl)quinazoline-4-carbonyl]amino]phenyl]acetate;ethyl 2-(3-ethylphenyl)quinazoline-4-carboxylate;2-(3-ethylphenyl)quinazoline-4-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;hydroxide is sourced from PubChem (CID 159702980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).