acetic acid;2-amino-4-bromo-5-chlorobenzoic acid;7-bromo-6-chloro-3H-quinazolin-4-one;7-bromo-4,6-dichloroquinazoline;tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(6-chloro-7-phenylquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-(6-chloro-7-phenylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one;deuterio(fluoro)methane;methane;methanimidamide;palladium;phenylboronic acid;prop-2-enoyl chloride;thionyl dichloride;tetrakis(triphenylphosphane)

C180H183BBr4Cl10FN21O16P4PdS — CID 159177971

About acetic acid;2-amino-4-bromo-5-chlorobenzoic acid;7-bromo-6-chloro-3H-quinazolin-4-one;7-bromo-4,6-dichloroquinazoline;tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(6-chloro-7-phenylquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-(6-chloro-7-phenylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one;deuterio(fluoro)methane;methane;methanimidamide;palladium;phenylboronic acid;prop-2-enoyl chloride;thionyl dichloride;tetrakis(triphenylphosphane)

acetic acid;2-amino-4-bromo-5-chlorobenzoic acid;7-bromo-6-chloro-3H-quinazolin-4-one;7-bromo-4,6-dichloroquinazoline;tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(6-chloro-7-phenylquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-(6-chloro-7-phenylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one;deuterio(fluoro)methane;methane;methanimidamide;palladium;phenylboronic acid;prop-2-enoyl chloride;thionyl dichloride;tetrakis(triphenylphosphane) (PubChem CID 159177971) has the molecular formula C180H183BBr4Cl10FN21O16P4PdS and a molecular weight of 3863.92 g/mol. Its IUPAC name is acetic acid;2-amino-4-bromo-5-chlorobenzoic acid;7-bromo-6-chloro-3H-quinazolin-4-one;7-bromo-4,6-dichloroquinazoline;tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(6-chloro-7-phenylquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-(6-chloro-7-phenylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one;deuterio(fluoro)methane;methane;methanimidamide;palladium;phenylboronic acid;prop-2-enoyl chloride;thionyl dichloride;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: acetic acid;2-amino-4-bromo-5-chlorobenzoic acid;7-bromo-6-chloro-3H-quinazolin-4-one;7-bromo-4,6-dichloroquinazoline;tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(6-chloro-7-phenylquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-(6-chloro-7-phenylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one;deuterio(fluoro)methane;methane;methanimidamide;palladium;phenylboronic acid;prop-2-enoyl chloride;thionyl dichloride;tetrakis(triphenylphosphane)
• PubChem CID: 159177971
• Molecular Formula: C180H183BBr4Cl10FN21O16P4PdS
• Molecular Weight: 3863.92 g/mol
• Exact Mass: 3852.56
• IUPAC Name: acetic acid;2-amino-4-bromo-5-chlorobenzoic acid;7-bromo-6-chloro-3H-quinazolin-4-one;7-bromo-4,6-dichloroquinazoline;tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(6-chloro-7-phenylquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-(6-chloro-7-phenylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one;deuterio(fluoro)methane;methane;methanimidamide;palladium;phenylboronic acid;prop-2-enoyl chloride;thionyl dichloride;tetrakis(triphenylphosphane)
• SMILES: C.C.C=CC(=O)Cl.C=CC(=O)N1CCN(c2ncnc3cc(-c4ccccc4)c(Cl)cc23)CC1.CC(=O)O.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(-c4ccccc4)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Br)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCNCC1.Clc1cc2c(Cl)ncnc2cc1Br.Nc1cc(Br)c(Cl)cc1C(=O)O.O=S(Cl)Cl.O=c1[nH]cnc2cc(Br)c(Cl)cc12.OB(O)c1ccccc1.[2H]CF.[H]/N=C/N.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C23H25ClN4O2.C21H19ClN4O.4C18H15P.C17H20BrClN4O2.C9H18N2O2.C8H3BrCl2N2.C8H4BrClN2O.C7H5BrClNO2.C6H7BO2.C3H3ClO.C2H4O2.CH3F.CH4N2.2CH4.Cl2OS.Pd/c1-23(2,3)30-22(29)28-11-9-27(10-12-28)21-18-13-19(24)17(14-20(18)25-15-26-21)16-7-5-4-6-8-16;1-2-20(27)25-8-10-26(11-9-25)21-17-12-18(22)16(13-19(17)23-14-24-21)15-6-4-3-5-7-15;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-17(2,3)25-16(24)23-6-4-22(5-7-23)15-11-8-13(19)12(18)9-14(11)20-10-21-15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-5-2-7-4(1-6(5)10)8(11)13-3-12-7;9-5-2-7-4(1-6(5)10)8(13)12-3-11-7;8-4-2-6(10)3(7(11)12)1-5(4)9;8-7(9)6-4-2-1-3-5-6;1-2-3(4)5;1-2(3)4;1-2;2-1-3;;;1-4(2)3;/h4-8,13-15H,9-12H2,1-3H3;2-7,12-14H,1,8-11H2;4*1-15H;8-10H,4-7H2,1-3H3;10H,4-7H2,1-3H3;1-3H;1-3H,(H,11,12,13);1-2H,10H2,(H,11,12);1-5,8-9H;2H,1H2;1H3,(H,3,4);1H3;1H,(H3,2,3);2*1H4;;/i;;;;;;;;;;;;;;1D
• InChIKey: PSASNOPYNJQRJP-XUPYZAQISA-N
• XLogP: 38.77
• TPSA: 504.64 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 239
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3863.92
LogP ≤ 5	38.77
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

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': '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-chlorobenzoic acid;7-bromo-6-chloro-3H-quinazolin-4-one;7-bromo-4,6-dichloroquinazoline;tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(6-chloro-7-phenylquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-(6-chloro-7-phenylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one;deuterio(fluoro)methane;methane;methanimidamide;palladium;phenylboronic acid;prop-2-enoyl chloride;thionyl dichloride;tetrakis(triphenylphosphane)?

The IUPAC name of acetic acid;2-amino-4-bromo-5-chlorobenzoic acid;7-bromo-6-chloro-3H-quinazolin-4-one;7-bromo-4,6-dichloroquinazoline;tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(6-chloro-7-phenylquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-(6-chloro-7-phenylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one;deuterio(fluoro)methane;methane;methanimidamide;palladium;phenylboronic acid;prop-2-enoyl chloride;thionyl dichloride;tetrakis(triphenylphosphane) (CID 159177971) is acetic acid;2-amino-4-bromo-5-chlorobenzoic acid;7-bromo-6-chloro-3H-quinazolin-4-one;7-bromo-4,6-dichloroquinazoline;tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(6-chloro-7-phenylquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-(6-chloro-7-phenylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one;deuterio(fluoro)methane;methane;methanimidamide;palladium;phenylboronic acid;prop-2-enoyl chloride;thionyl dichloride;tetrakis(triphenylphosphane).

What is the SMILES notation for acetic acid;2-amino-4-bromo-5-chlorobenzoic acid;7-bromo-6-chloro-3H-quinazolin-4-one;7-bromo-4,6-dichloroquinazoline;tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(6-chloro-7-phenylquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-(6-chloro-7-phenylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one;deuterio(fluoro)methane;methane;methanimidamide;palladium;phenylboronic acid;prop-2-enoyl chloride;thionyl dichloride;tetrakis(triphenylphosphane)?

The canonical SMILES for acetic acid;2-amino-4-bromo-5-chlorobenzoic acid;7-bromo-6-chloro-3H-quinazolin-4-one;7-bromo-4,6-dichloroquinazoline;tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(6-chloro-7-phenylquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-(6-chloro-7-phenylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one;deuterio(fluoro)methane;methane;methanimidamide;palladium;phenylboronic acid;prop-2-enoyl chloride;thionyl dichloride;tetrakis(triphenylphosphane) is C.C.C=CC(=O)Cl.C=CC(=O)N1CCN(c2ncnc3cc(-c4ccccc4)c(Cl)cc23)CC1.CC(=O)O.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(-c4ccccc4)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Br)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCNCC1.Clc1cc2c(Cl)ncnc2cc1Br.Nc1cc(Br)c(Cl)cc1C(=O)O.O=S(Cl)Cl.O=c1[nH]cnc2cc(Br)c(Cl)cc12.OB(O)c1ccccc1.[2H]CF.[H]/N=C/N.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of acetic acid;2-amino-4-bromo-5-chlorobenzoic acid;7-bromo-6-chloro-3H-quinazolin-4-one;7-bromo-4,6-dichloroquinazoline;tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(6-chloro-7-phenylquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-(6-chloro-7-phenylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one;deuterio(fluoro)methane;methane;methanimidamide;palladium;phenylboronic acid;prop-2-enoyl chloride;thionyl dichloride;tetrakis(triphenylphosphane)?

The InChIKey is PSASNOPYNJQRJP-XUPYZAQISA-N. The full InChI is InChI=1S/C23H25ClN4O2.C21H19ClN4O.4C18H15P.C17H20BrClN4O2.C9H18N2O2.C8H3BrCl2N2.C8H4BrClN2O.C7H5BrClNO2.C6H7BO2.C3H3ClO.C2H4O2.CH3F.CH4N2.2CH4.Cl2OS.Pd/c1-23(2,3)30-22(29)28-11-9-27(10-12-28)21-18-13-19(24)17(14-20(18)25-15-26-21)16-7-5-4-6-8-16;1-2-20(27)25-8-10-26(11-9-25)21-17-12-18(22)16(13-19(17)23-14-24-21)15-6-4-3-5-7-15;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-17(2,3)25-16(24)23-6-4-22(5-7-23)15-11-8-13(19)12(18)9-14(11)20-10-21-15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-5-2-7-4(1-6(5)10)8(11)13-3-12-7;9-5-2-7-4(1-6(5)10)8(13)12-3-11-7;8-4-2-6(10)3(7(11)12)1-5(4)9;8-7(9)6-4-2-1-3-5-6;1-2-3(4)5;1-2(3)4;1-2;2-1-3;;;1-4(2)3;/h4-8,13-15H,9-12H2,1-3H3;2-7,12-14H,1,8-11H2;4*1-15H;8-10H,4-7H2,1-3H3;10H,4-7H2,1-3H3;1-3H;1-3H,(H,11,12,13);1-2H,10H2,(H,11,12);1-5,8-9H;2H,1H2;1H3,(H,3,4);1H3;1H,(H3,2,3);2*1H4;;/i;;;;;;;;;;;;;;1D;;;;;.

What are the key properties of acetic acid;2-amino-4-bromo-5-chlorobenzoic acid;7-bromo-6-chloro-3H-quinazolin-4-one;7-bromo-4,6-dichloroquinazoline;tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(6-chloro-7-phenylquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-(6-chloro-7-phenylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one;deuterio(fluoro)methane;methane;methanimidamide;palladium;phenylboronic acid;prop-2-enoyl chloride;thionyl dichloride;tetrakis(triphenylphosphane)?

acetic acid;2-amino-4-bromo-5-chlorobenzoic acid;7-bromo-6-chloro-3H-quinazolin-4-one;7-bromo-4,6-dichloroquinazoline;tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(6-chloro-7-phenylquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-(6-chloro-7-phenylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one;deuterio(fluoro)methane;methane;methanimidamide;palladium;phenylboronic acid;prop-2-enoyl chloride;thionyl dichloride;tetrakis(triphenylphosphane) has a molecular weight of 3863.92 g/mol, XLogP of 38.77, 21 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-amino-4-bromo-5-chlorobenzoic acid;7-bromo-6-chloro-3H-quinazolin-4-one;7-bromo-4,6-dichloroquinazoline;tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(6-chloro-7-phenylquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-(6-chloro-7-phenylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one;deuterio(fluoro)methane;methane;methanimidamide;palladium;phenylboronic acid;prop-2-enoyl chloride;thionyl dichloride;tetrakis(triphenylphosphane) is sourced from PubChem (CID 159177971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).