lithium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;propan-2-ol;prop-2-enoyl chloride;hydroxide

C104H136BBr5Cl6F8LiN17O23 — CID 167573700

About lithium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;propan-2-ol;prop-2-enoyl chloride;hydroxide

lithium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;propan-2-ol;prop-2-enoyl chloride;hydroxide (PubChem CID 167573700) has the molecular formula C104H136BBr5Cl6F8LiN17O23 and a molecular weight of 2774.30 g/mol. Its IUPAC name is lithium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;propan-2-ol;prop-2-enoyl chloride;hydroxide.

Molecular Properties

• Compound Name: lithium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;propan-2-ol;prop-2-enoyl chloride;hydroxide
• PubChem CID: 167573700
• Molecular Formula: C104H136BBr5Cl6F8LiN17O23
• Molecular Weight: 2774.30 g/mol
• Exact Mass: 2765.42
• IUPAC Name: lithium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;propan-2-ol;prop-2-enoyl chloride;hydroxide
• SMILES: C.C.C.C.C.C=CC(=O)Cl.CC(=O)O.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Br)c(Cl)c(F)c23)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC(C)O.CCO.COC(=O)c1c(N)cc(Br)c(Cl)c1F.COC(=O)c1c(N)cc(Br)cc1F.COc1cccc(F)c1-c1cc2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2c(F)c1Cl.COc1cccc(F)c1B(O)O.Nc1cc(Br)c(Cl)c(F)c1C(=O)O.O=c1[nH]cnc2cc(Br)c(Cl)c(F)c12.[H]/N=C/N.[Li+].[OH-]
• InChI: InChI=1S/C24H25ClF2N4O3.C17H19BrClFN4O2.C9H18N2O2.C8H3BrClFN2O.C8H6BrClFNO2.C8H7BrFNO2.C7H8BFO3.C7H4BrClFNO2.C3H3ClO.C3H8O.C2H4O2.C2H6O.CH4N2.5CH4.Li.H2O/c1-24(2,3)34-23(32)31-10-8-30(9-11-31)22-19-16(28-13-29-22)12-14(20(25)21(19)27)18-15(26)6-5-7-17(18)33-4;1-17(2,3)26-16(25)24-6-4-23(5-7-24)15-12-11(21-9-22-15)8-10(18)13(19)14(12)20;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-3-1-4-5(7(11)6(3)10)8(14)13-2-12-4;1-14-8(13)5-4(12)2-3(9)6(10)7(5)11;1-13-8(12)7-5(10)2-4(9)3-6(7)11;1-12-6-4-2-3-5(9)7(6)8(10)11;8-2-1-3(11)4(7(12)13)6(10)5(2)9;1-2-3(4)5;1-3(2)4;1-2(3)4;1-2-3;2-1-3;;;;;;;/h5-7,12-13H,8-11H2,1-4H3;8-9H,4-7H2,1-3H3;10H,4-7H2,1-3H3;1-2H,(H,12,13,14);2H,12H2,1H3;2-3H,11H2,1H3;2-4,10-11H,1H3;1H,11H2,(H,12,13);2H,1H2;3-4H,1-2H3;1H3,(H,3,4);3H,2H2,1H3;1H,(H3,2,3);5*1H4;;1H2/q;;;;;;;;;;;;;;;;;;+1;/p-1
• InChIKey: JMLKLWHUNPUDFL-UHFFFAOYSA-M
• XLogP: 20.42
• TPSA: 606.02 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 33
• Rotatable Bonds: 10
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2774.30
LogP ≤ 5	20.42
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;propan-2-ol;prop-2-enoyl chloride;hydroxide?

The IUPAC name of lithium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;propan-2-ol;prop-2-enoyl chloride;hydroxide (CID 167573700) is lithium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;propan-2-ol;prop-2-enoyl chloride;hydroxide.

What is the SMILES notation for lithium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;propan-2-ol;prop-2-enoyl chloride;hydroxide?

The canonical SMILES for lithium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;propan-2-ol;prop-2-enoyl chloride;hydroxide is C.C.C.C.C.C=CC(=O)Cl.CC(=O)O.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Br)c(Cl)c(F)c23)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC(C)O.CCO.COC(=O)c1c(N)cc(Br)c(Cl)c1F.COC(=O)c1c(N)cc(Br)cc1F.COc1cccc(F)c1-c1cc2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2c(F)c1Cl.COc1cccc(F)c1B(O)O.Nc1cc(Br)c(Cl)c(F)c1C(=O)O.O=c1[nH]cnc2cc(Br)c(Cl)c(F)c12.[H]/N=C/N.[Li+].[OH-].

What is the InChIKey of lithium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;propan-2-ol;prop-2-enoyl chloride;hydroxide?

The InChIKey is JMLKLWHUNPUDFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25ClF2N4O3.C17H19BrClFN4O2.C9H18N2O2.C8H3BrClFN2O.C8H6BrClFNO2.C8H7BrFNO2.C7H8BFO3.C7H4BrClFNO2.C3H3ClO.C3H8O.C2H4O2.C2H6O.CH4N2.5CH4.Li.H2O/c1-24(2,3)34-23(32)31-10-8-30(9-11-31)22-19-16(28-13-29-22)12-14(20(25)21(19)27)18-15(26)6-5-7-17(18)33-4;1-17(2,3)26-16(25)24-6-4-23(5-7-24)15-12-11(21-9-22-15)8-10(18)13(19)14(12)20;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-3-1-4-5(7(11)6(3)10)8(14)13-2-12-4;1-14-8(13)5-4(12)2-3(9)6(10)7(5)11;1-13-8(12)7-5(10)2-4(9)3-6(7)11;1-12-6-4-2-3-5(9)7(6)8(10)11;8-2-1-3(11)4(7(12)13)6(10)5(2)9;1-2-3(4)5;1-3(2)4;1-2(3)4;1-2-3;2-1-3;;;;;;;/h5-7,12-13H,8-11H2,1-4H3;8-9H,4-7H2,1-3H3;10H,4-7H2,1-3H3;1-2H,(H,12,13,14);2H,12H2,1H3;2-3H,11H2,1H3;2-4,10-11H,1H3;1H,11H2,(H,12,13);2H,1H2;3-4H,1-2H3;1H3,(H,3,4);3H,2H2,1H3;1H,(H3,2,3);5*1H4;;1H2/q;;;;;;;;;;;;;;;;;;+1;/p-1.

What are the key properties of lithium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;propan-2-ol;prop-2-enoyl chloride;hydroxide?

lithium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;propan-2-ol;prop-2-enoyl chloride;hydroxide has a molecular weight of 2774.30 g/mol, XLogP of 20.42, 10 rotatable bonds, 13 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-fluorobenzoate;methyl 2-amino-4-bromo-6-fluorobenzoate;propan-2-ol;prop-2-enoyl chloride;hydroxide is sourced from PubChem (CID 167573700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).