acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;deuterio(fluoro)methane;(2,3-difluoro-6-hydroxyphenyl)boronic acid;ethanol;methanimidamide;prop-2-enoic acid;thionyl dichloride

C108H110BBr4Cl9F13N21O21S — CID 161255416

About acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;deuterio(fluoro)methane;(2,3-difluoro-6-hydroxyphenyl)boronic acid;ethanol;methanimidamide;prop-2-enoic acid;thionyl dichloride

acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;deuterio(fluoro)methane;(2,3-difluoro-6-hydroxyphenyl)boronic acid;ethanol;methanimidamide;prop-2-enoic acid;thionyl dichloride (PubChem CID 161255416) has the molecular formula C108H110BBr4Cl9F13N21O21S and a molecular weight of 2967.75 g/mol. Its IUPAC name is acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;deuterio(fluoro)methane;(2,3-difluoro-6-hydroxyphenyl)boronic acid;ethanol;methanimidamide;prop-2-enoic acid;thionyl dichloride.

Molecular Properties

• Compound Name: acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;deuterio(fluoro)methane;(2,3-difluoro-6-hydroxyphenyl)boronic acid;ethanol;methanimidamide;prop-2-enoic acid;thionyl dichloride
• PubChem CID: 161255416
• Molecular Formula: C108H110BBr4Cl9F13N21O21S
• Molecular Weight: 2967.75 g/mol
• Exact Mass: 2958.18
• IUPAC Name: acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;deuterio(fluoro)methane;(2,3-difluoro-6-hydroxyphenyl)boronic acid;ethanol;methanimidamide;prop-2-enoic acid;thionyl dichloride
• SMILES: C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)ccc(F)c4F)c(Cl)cc23)CC1.C=CC(=O)O.CC(=O)O.CC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)ccc(F)c4F)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(Br)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCNCC1.CCO.Fc1c(Br)c(Cl)cc2c(Cl)ncnc12.Nc1c(C(=O)O)cc(Cl)c(Br)c1F.O=S(Cl)Cl.O=c1[nH]cnc2c(F)c(Br)c(Cl)cc12.OB(O)c1c(O)ccc(F)c1F.[2H]CF.[H]/N=C/N
• InChI: InChI=1S/C23H22ClF3N4O3.C21H16ClF3N4O2.C17H19BrClFN4O2.C9H18N2O2.C8H2BrCl2FN2.C8H3BrClFN2O.C7H4BrClFNO2.C6H5BF2O3.C3H4O2.C2H4O2.C2H6O.CH3F.CH4N2.Cl2OS/c1-23(2,3)34-22(33)31-8-6-30(7-9-31)21-12-10-13(24)16(19(27)20(12)28-11-29-21)17-15(32)5-4-14(25)18(17)26;1-2-15(31)28-5-7-29(8-6-28)21-11-9-12(22)16(19(25)20(11)26-10-27-21)17-14(30)4-3-13(23)18(17)24;1-17(2,3)26-16(25)24-6-4-23(5-7-24)15-10-8-11(19)12(18)13(20)14(10)21-9-22-15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-5-4(10)1-3-7(6(5)12)13-2-14-8(3)11;9-5-4(10)1-3-7(6(5)11)12-2-13-8(3)14;8-4-3(9)1-2(7(12)13)6(11)5(4)10;8-3-1-2-4(10)5(6(3)9)7(11)12;1-2-3(4)5;1-2(3)4;1-2-3;1-2;2-1-3;1-4(2)3/h4-5,10-11,32H,6-9H2,1-3H3;2-4,9-10,30H,1,5-8H2;8-9H,4-7H2,1-3H3;10H,4-7H2,1-3H3;1-2H;1-2H,(H,12,13,14);1H,11H2,(H,12,13);1-2,10-12H;2H,1H2,(H,4,5);1H3,(H,3,4);3H,2H2,1H3;1H3;1H,(H3,2,3);/i;;;;;;;;;;;1D
• InChIKey: YKPDOZNUDVUQSM-NORTUUNFSA-N
• XLogP: 23.82
• TPSA: 605.79 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 33
• Rotatable Bonds: 9
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2967.75
LogP ≤ 5	23.82
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;deuterio(fluoro)methane;(2,3-difluoro-6-hydroxyphenyl)boronic acid;ethanol;methanimidamide;prop-2-enoic acid;thionyl dichloride?

The IUPAC name of acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;deuterio(fluoro)methane;(2,3-difluoro-6-hydroxyphenyl)boronic acid;ethanol;methanimidamide;prop-2-enoic acid;thionyl dichloride (CID 161255416) is acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;deuterio(fluoro)methane;(2,3-difluoro-6-hydroxyphenyl)boronic acid;ethanol;methanimidamide;prop-2-enoic acid;thionyl dichloride.

What is the SMILES notation for acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;deuterio(fluoro)methane;(2,3-difluoro-6-hydroxyphenyl)boronic acid;ethanol;methanimidamide;prop-2-enoic acid;thionyl dichloride?

The canonical SMILES for acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;deuterio(fluoro)methane;(2,3-difluoro-6-hydroxyphenyl)boronic acid;ethanol;methanimidamide;prop-2-enoic acid;thionyl dichloride is C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)ccc(F)c4F)c(Cl)cc23)CC1.C=CC(=O)O.CC(=O)O.CC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)ccc(F)c4F)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(Br)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCNCC1.CCO.Fc1c(Br)c(Cl)cc2c(Cl)ncnc12.Nc1c(C(=O)O)cc(Cl)c(Br)c1F.O=S(Cl)Cl.O=c1[nH]cnc2c(F)c(Br)c(Cl)cc12.OB(O)c1c(O)ccc(F)c1F.[2H]CF.[H]/N=C/N.

What is the InChIKey of acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;deuterio(fluoro)methane;(2,3-difluoro-6-hydroxyphenyl)boronic acid;ethanol;methanimidamide;prop-2-enoic acid;thionyl dichloride?

The InChIKey is YKPDOZNUDVUQSM-NORTUUNFSA-N. The full InChI is InChI=1S/C23H22ClF3N4O3.C21H16ClF3N4O2.C17H19BrClFN4O2.C9H18N2O2.C8H2BrCl2FN2.C8H3BrClFN2O.C7H4BrClFNO2.C6H5BF2O3.C3H4O2.C2H4O2.C2H6O.CH3F.CH4N2.Cl2OS/c1-23(2,3)34-22(33)31-8-6-30(7-9-31)21-12-10-13(24)16(19(27)20(12)28-11-29-21)17-15(32)5-4-14(25)18(17)26;1-2-15(31)28-5-7-29(8-6-28)21-11-9-12(22)16(19(25)20(11)26-10-27-21)17-14(30)4-3-13(23)18(17)24;1-17(2,3)26-16(25)24-6-4-23(5-7-24)15-10-8-11(19)12(18)13(20)14(10)21-9-22-15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-5-4(10)1-3-7(6(5)12)13-2-14-8(3)11;9-5-4(10)1-3-7(6(5)11)12-2-13-8(3)14;8-4-3(9)1-2(7(12)13)6(11)5(4)10;8-3-1-2-4(10)5(6(3)9)7(11)12;1-2-3(4)5;1-2(3)4;1-2-3;1-2;2-1-3;1-4(2)3/h4-5,10-11,32H,6-9H2,1-3H3;2-4,9-10,30H,1,5-8H2;8-9H,4-7H2,1-3H3;10H,4-7H2,1-3H3;1-2H;1-2H,(H,12,13,14);1H,11H2,(H,12,13);1-2,10-12H;2H,1H2,(H,4,5);1H3,(H,3,4);3H,2H2,1H3;1H3;1H,(H3,2,3);/i;;;;;;;;;;;1D;;.

What are the key properties of acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;deuterio(fluoro)methane;(2,3-difluoro-6-hydroxyphenyl)boronic acid;ethanol;methanimidamide;prop-2-enoic acid;thionyl dichloride?

acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;deuterio(fluoro)methane;(2,3-difluoro-6-hydroxyphenyl)boronic acid;ethanol;methanimidamide;prop-2-enoic acid;thionyl dichloride has a molecular weight of 2967.75 g/mol, XLogP of 23.82, 9 rotatable bonds, 14 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;deuterio(fluoro)methane;(2,3-difluoro-6-hydroxyphenyl)boronic acid;ethanol;methanimidamide;prop-2-enoic acid;thionyl dichloride is sourced from PubChem (CID 161255416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).