2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-2-(chloromethyl)-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-2-(chloromethyl)-8-fluoroquinazoline;tert-butyl 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;chloro(isocyano)methane;methane;methanol;methyl 2-amino-4-bromo-5-chloro-3-fluorobenzoate;(5-methyl-1H-indazol-4-yl)boronic acid;N-methylmethanamine;thionyl dichloride

C94H107BBr6Cl13F6N21O15S — CID 167631150

About 2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-2-(chloromethyl)-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-2-(chloromethyl)-8-fluoroquinazoline;tert-butyl 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;chloro(isocyano)methane;methane;methanol;methyl 2-amino-4-bromo-5-chloro-3-fluorobenzoate;(5-methyl-1H-indazol-4-yl)boronic acid;N-methylmethanamine;thionyl dichloride

2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-2-(chloromethyl)-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-2-(chloromethyl)-8-fluoroquinazoline;tert-butyl 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;chloro(isocyano)methane;methane;methanol;methyl 2-amino-4-bromo-5-chloro-3-fluorobenzoate;(5-methyl-1H-indazol-4-yl)boronic acid;N-methylmethanamine;thionyl dichloride (PubChem CID 167631150) has the molecular formula C94H107BBr6Cl13F6N21O15S and a molecular weight of 2868.20 g/mol. Its IUPAC name is 2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-2-(chloromethyl)-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-2-(chloromethyl)-8-fluoroquinazoline;tert-butyl 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;chloro(isocyano)methane;methane;methanol;methyl 2-amino-4-bromo-5-chloro-3-fluorobenzoate;(5-methyl-1H-indazol-4-yl)boronic acid;N-methylmethanamine;thionyl dichloride.

Molecular Properties

• Compound Name: 2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-2-(chloromethyl)-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-2-(chloromethyl)-8-fluoroquinazoline;tert-butyl 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;chloro(isocyano)methane;methane;methanol;methyl 2-amino-4-bromo-5-chloro-3-fluorobenzoate;(5-methyl-1H-indazol-4-yl)boronic acid;N-methylmethanamine;thionyl dichloride
• PubChem CID: 167631150
• Molecular Formula: C94H107BBr6Cl13F6N21O15S
• Molecular Weight: 2868.20 g/mol
• Exact Mass: 2854.90
• IUPAC Name: 2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-2-(chloromethyl)-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-2-(chloromethyl)-8-fluoroquinazoline;tert-butyl 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;chloro(isocyano)methane;methane;methanol;methyl 2-amino-4-bromo-5-chloro-3-fluorobenzoate;(5-methyl-1H-indazol-4-yl)boronic acid;N-methylmethanamine;thionyl dichloride
• SMILES: C.CC(C)(C)OC(=O)N1CCN(c2nc(CCl)nc3c(F)c(Br)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCNCC1.CN(C)Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(Br)c(F)c2n1.CNC.CO.COC(=O)c1cc(Cl)c(Br)c(F)c1N.Cc1ccc2[nH]ncc2c1B(O)O.Fc1c(Br)c(Cl)cc2c(Cl)nc(CCl)nc12.Nc1c(C(=O)O)cc(Cl)c(Br)c1F.O=S(Cl)Cl.O=c1[nH]c(CCl)nc2c(F)c(Br)c(Cl)cc12.[C-]#[N+]CCl
• InChI: InChI=1S/C20H26BrClFN5O2.C18H20BrCl2FN4O2.C9H3BrCl3FN2.C9H4BrCl2FN2O.C9H18N2O2.C8H9BN2O2.C8H6BrClFNO2.C7H4BrClFNO2.C2H2ClN.C2H7N.CH4O.CH4.Cl2OS/c1-20(2,3)30-19(29)28-8-6-27(7-9-28)18-12-10-13(22)15(21)16(23)17(12)24-14(25-18)11-26(4)5;1-18(2,3)28-17(27)26-6-4-25(5-7-26)16-10-8-11(21)13(19)14(22)15(10)23-12(9-20)24-16;10-6-4(12)1-3-8(7(6)14)15-5(2-11)16-9(3)13;10-6-4(12)1-3-8(7(6)13)14-5(2-11)15-9(3)16;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-5-2-3-7-6(4-10-11-7)8(5)9(12)13;1-14-8(13)3-2-4(10)5(9)6(11)7(3)12;8-4-3(9)1-2(7(12)13)6(11)5(4)10;1-4-2-3;1-3-2;1-2;;1-4(2)3/h10H,6-9,11H2,1-5H3;8H,4-7,9H2,1-3H3;1H,2H2;1H,2H2,(H,14,15,16);10H,4-7H2,1-3H3;2-4,12-13H,1H3,(H,10,11);2H,12H2,1H3;1H,11H2,(H,12,13);2H2;3H,1-2H3;2H,1H3;1H4
• InChIKey: NUXSIMKRLVKNEB-UHFFFAOYSA-N
• XLogP: 24.81
• TPSA: 471.93 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 10
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2868.20
LogP ≤ 5	24.81
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-2-(chloromethyl)-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-2-(chloromethyl)-8-fluoroquinazoline;tert-butyl 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;chloro(isocyano)methane;methane;methanol;methyl 2-amino-4-bromo-5-chloro-3-fluorobenzoate;(5-methyl-1H-indazol-4-yl)boronic acid;N-methylmethanamine;thionyl dichloride?

The IUPAC name of 2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-2-(chloromethyl)-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-2-(chloromethyl)-8-fluoroquinazoline;tert-butyl 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;chloro(isocyano)methane;methane;methanol;methyl 2-amino-4-bromo-5-chloro-3-fluorobenzoate;(5-methyl-1H-indazol-4-yl)boronic acid;N-methylmethanamine;thionyl dichloride (CID 167631150) is 2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-2-(chloromethyl)-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-2-(chloromethyl)-8-fluoroquinazoline;tert-butyl 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;chloro(isocyano)methane;methane;methanol;methyl 2-amino-4-bromo-5-chloro-3-fluorobenzoate;(5-methyl-1H-indazol-4-yl)boronic acid;N-methylmethanamine;thionyl dichloride.

What is the SMILES notation for 2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-2-(chloromethyl)-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-2-(chloromethyl)-8-fluoroquinazoline;tert-butyl 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;chloro(isocyano)methane;methane;methanol;methyl 2-amino-4-bromo-5-chloro-3-fluorobenzoate;(5-methyl-1H-indazol-4-yl)boronic acid;N-methylmethanamine;thionyl dichloride?

The canonical SMILES for 2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-2-(chloromethyl)-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-2-(chloromethyl)-8-fluoroquinazoline;tert-butyl 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;chloro(isocyano)methane;methane;methanol;methyl 2-amino-4-bromo-5-chloro-3-fluorobenzoate;(5-methyl-1H-indazol-4-yl)boronic acid;N-methylmethanamine;thionyl dichloride is C.CC(C)(C)OC(=O)N1CCN(c2nc(CCl)nc3c(F)c(Br)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCNCC1.CN(C)Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(Br)c(F)c2n1.CNC.CO.COC(=O)c1cc(Cl)c(Br)c(F)c1N.Cc1ccc2[nH]ncc2c1B(O)O.Fc1c(Br)c(Cl)cc2c(Cl)nc(CCl)nc12.Nc1c(C(=O)O)cc(Cl)c(Br)c1F.O=S(Cl)Cl.O=c1[nH]c(CCl)nc2c(F)c(Br)c(Cl)cc12.[C-]#[N+]CCl.

What is the InChIKey of 2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-2-(chloromethyl)-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-2-(chloromethyl)-8-fluoroquinazoline;tert-butyl 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;chloro(isocyano)methane;methane;methanol;methyl 2-amino-4-bromo-5-chloro-3-fluorobenzoate;(5-methyl-1H-indazol-4-yl)boronic acid;N-methylmethanamine;thionyl dichloride?

The InChIKey is NUXSIMKRLVKNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrClFN5O2.C18H20BrCl2FN4O2.C9H3BrCl3FN2.C9H4BrCl2FN2O.C9H18N2O2.C8H9BN2O2.C8H6BrClFNO2.C7H4BrClFNO2.C2H2ClN.C2H7N.CH4O.CH4.Cl2OS/c1-20(2,3)30-19(29)28-8-6-27(7-9-28)18-12-10-13(22)15(21)16(23)17(12)24-14(25-18)11-26(4)5;1-18(2,3)28-17(27)26-6-4-25(5-7-26)16-10-8-11(21)13(19)14(22)15(10)23-12(9-20)24-16;10-6-4(12)1-3-8(7(6)14)15-5(2-11)16-9(3)13;10-6-4(12)1-3-8(7(6)13)14-5(2-11)15-9(3)16;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-5-2-3-7-6(4-10-11-7)8(5)9(12)13;1-14-8(13)3-2-4(10)5(9)6(11)7(3)12;8-4-3(9)1-2(7(12)13)6(11)5(4)10;1-4-2-3;1-3-2;1-2;;1-4(2)3/h10H,6-9,11H2,1-5H3;8H,4-7,9H2,1-3H3;1H,2H2;1H,2H2,(H,14,15,16);10H,4-7H2,1-3H3;2-4,12-13H,1H3,(H,10,11);2H,12H2,1H3;1H,11H2,(H,12,13);2H2;3H,1-2H3;2H,1H3;1H4;.

What are the key properties of 2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-2-(chloromethyl)-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-2-(chloromethyl)-8-fluoroquinazoline;tert-butyl 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;chloro(isocyano)methane;methane;methanol;methyl 2-amino-4-bromo-5-chloro-3-fluorobenzoate;(5-methyl-1H-indazol-4-yl)boronic acid;N-methylmethanamine;thionyl dichloride?

2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-2-(chloromethyl)-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-2-(chloromethyl)-8-fluoroquinazoline;tert-butyl 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;chloro(isocyano)methane;methane;methanol;methyl 2-amino-4-bromo-5-chloro-3-fluorobenzoate;(5-methyl-1H-indazol-4-yl)boronic acid;N-methylmethanamine;thionyl dichloride has a molecular weight of 2868.20 g/mol, XLogP of 24.81, 10 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-2-(chloromethyl)-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-2-(chloromethyl)-8-fluoroquinazoline;tert-butyl 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;chloro(isocyano)methane;methane;methanol;methyl 2-amino-4-bromo-5-chloro-3-fluorobenzoate;(5-methyl-1H-indazol-4-yl)boronic acid;N-methylmethanamine;thionyl dichloride is sourced from PubChem (CID 167631150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).