tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[2-[[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]amino]ethylsulfamoyl]carbamate;4-chloro-6,7-dimethylquinazoline;4-(6-chloro-3-pyridinyl)-6,7-dimethylquinazoline;5-(6,7-dimethylquinazolin-4-yl)-1H-pyridin-2-one;N'-[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]ethane-1,2-diamine;6,7-dimethyl-4-[6-[2-(sulfamoylamino)ethylamino]-3-pyridinyl]quinazoline;methane;(6-oxo-1H-pyridin-3-yl)boronic acid;chloride;hydrochloride

C123H168BCl4N29O14S3 — CID 157496847

About tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[2-[[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]amino]ethylsulfamoyl]carbamate;4-chloro-6,7-dimethylquinazoline;4-(6-chloro-3-pyridinyl)-6,7-dimethylquinazoline;5-(6,7-dimethylquinazolin-4-yl)-1H-pyridin-2-one;N'-[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]ethane-1,2-diamine;6,7-dimethyl-4-[6-[2-(sulfamoylamino)ethylamino]-3-pyridinyl]quinazoline;methane;(6-oxo-1H-pyridin-3-yl)boronic acid;chloride;hydrochloride

tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[2-[[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]amino]ethylsulfamoyl]carbamate;4-chloro-6,7-dimethylquinazoline;4-(6-chloro-3-pyridinyl)-6,7-dimethylquinazoline;5-(6,7-dimethylquinazolin-4-yl)-1H-pyridin-2-one;N'-[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]ethane-1,2-diamine;6,7-dimethyl-4-[6-[2-(sulfamoylamino)ethylamino]-3-pyridinyl]quinazoline;methane;(6-oxo-1H-pyridin-3-yl)boronic acid;chloride;hydrochloride (PubChem CID 157496847) has the molecular formula C123H168BCl4N29O14S3 and a molecular weight of 2525.71 g/mol. Its IUPAC name is tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[2-[[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]amino]ethylsulfamoyl]carbamate;4-chloro-6,7-dimethylquinazoline;4-(6-chloro-3-pyridinyl)-6,7-dimethylquinazoline;5-(6,7-dimethylquinazolin-4-yl)-1H-pyridin-2-one;N'-[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]ethane-1,2-diamine;6,7-dimethyl-4-[6-[2-(sulfamoylamino)ethylamino]-3-pyridinyl]quinazoline;methane;(6-oxo-1H-pyridin-3-yl)boronic acid;chloride;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[2-[[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]amino]ethylsulfamoyl]carbamate;4-chloro-6,7-dimethylquinazoline;4-(6-chloro-3-pyridinyl)-6,7-dimethylquinazoline;5-(6,7-dimethylquinazolin-4-yl)-1H-pyridin-2-one;N'-[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]ethane-1,2-diamine;6,7-dimethyl-4-[6-[2-(sulfamoylamino)ethylamino]-3-pyridinyl]quinazoline;methane;(6-oxo-1H-pyridin-3-yl)boronic acid;chloride;hydrochloride
• PubChem CID: 157496847
• Molecular Formula: C123H168BCl4N29O14S3
• Molecular Weight: 2525.71 g/mol
• Exact Mass: 2522.13
• IUPAC Name: tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[2-[[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]amino]ethylsulfamoyl]carbamate;4-chloro-6,7-dimethylquinazoline;4-(6-chloro-3-pyridinyl)-6,7-dimethylquinazoline;5-(6,7-dimethylquinazolin-4-yl)-1H-pyridin-2-one;N'-[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]ethane-1,2-diamine;6,7-dimethyl-4-[6-[2-(sulfamoylamino)ethylamino]-3-pyridinyl]quinazoline;methane;(6-oxo-1H-pyridin-3-yl)boronic acid;chloride;hydrochloride
• SMILES: C.C.C.C.C.C.C.C.C.C.CN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncnc(-c3ccc(=O)[nH]c3)c2cc1C.Cc1cc2ncnc(-c3ccc(Cl)nc3)c2cc1C.Cc1cc2ncnc(-c3ccc(NCCN)nc3)c2cc1C.Cc1cc2ncnc(-c3ccc(NCCNS(=O)(=O)NC(=O)OC(C)(C)C)nc3)c2cc1C.Cc1cc2ncnc(-c3ccc(NCCNS(N)(=O)=O)nc3)c2cc1C.Cc1cc2ncnc(Cl)c2cc1C.Cl.O=c1ccc(B(O)O)c[nH]1.[Cl-]
• InChI: InChI=1S/C22H28N6O4S.C17H20N6O2S.C17H19N5.C15H12ClN3.C15H13N3O.C12H19N3O4S.C10H9ClN2.C5H6BNO3.10CH4.2ClH/c1-14-10-17-18(11-15(14)2)25-13-26-20(17)16-6-7-19(24-12-16)23-8-9-27-33(30,31)28-21(29)32-22(3,4)5;1-11-7-14-15(8-12(11)2)21-10-22-17(14)13-3-4-16(20-9-13)19-5-6-23-26(18,24)25;1-11-7-14-15(8-12(11)2)21-10-22-17(14)13-3-4-16(20-9-13)19-6-5-18;1-9-5-12-13(6-10(9)2)18-8-19-15(12)11-3-4-14(16)17-7-11;1-9-5-12-13(6-10(9)2)17-8-18-15(12)11-3-4-14(19)16-7-11;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;1-6-3-8-9(4-7(6)2)12-5-13-10(8)11;8-5-2-1-4(3-7-5)6(9)10;;;;;;;;;;;;/h6-7,10-13,27H,8-9H2,1-5H3,(H,23,24)(H,28,29);3-4,7-10,23H,5-6H2,1-2H3,(H,19,20)(H2,18,24,25);3-4,7-10H,5-6,18H2,1-2H3,(H,19,20);3-8H,1-2H3;3-8H,1-2H3,(H,16,19);6-9H,1-5H3;3-5H,1-2H3;1-3,9-10H,(H,7,8);10*1H4;2*1H
• InChIKey: VLRCGRXWYRDPNR-UHFFFAOYSA-N
• XLogP: 19.24
• TPSA: 610.81 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 35
• Rotatable Bonds: 23
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2525.71
LogP ≤ 5	19.24
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[2-[[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]amino]ethylsulfamoyl]carbamate;4-chloro-6,7-dimethylquinazoline;4-(6-chloro-3-pyridinyl)-6,7-dimethylquinazoline;5-(6,7-dimethylquinazolin-4-yl)-1H-pyridin-2-one;N'-[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]ethane-1,2-diamine;6,7-dimethyl-4-[6-[2-(sulfamoylamino)ethylamino]-3-pyridinyl]quinazoline;methane;(6-oxo-1H-pyridin-3-yl)boronic acid;chloride;hydrochloride?

The IUPAC name of tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[2-[[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]amino]ethylsulfamoyl]carbamate;4-chloro-6,7-dimethylquinazoline;4-(6-chloro-3-pyridinyl)-6,7-dimethylquinazoline;5-(6,7-dimethylquinazolin-4-yl)-1H-pyridin-2-one;N'-[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]ethane-1,2-diamine;6,7-dimethyl-4-[6-[2-(sulfamoylamino)ethylamino]-3-pyridinyl]quinazoline;methane;(6-oxo-1H-pyridin-3-yl)boronic acid;chloride;hydrochloride (CID 157496847) is tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[2-[[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]amino]ethylsulfamoyl]carbamate;4-chloro-6,7-dimethylquinazoline;4-(6-chloro-3-pyridinyl)-6,7-dimethylquinazoline;5-(6,7-dimethylquinazolin-4-yl)-1H-pyridin-2-one;N'-[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]ethane-1,2-diamine;6,7-dimethyl-4-[6-[2-(sulfamoylamino)ethylamino]-3-pyridinyl]quinazoline;methane;(6-oxo-1H-pyridin-3-yl)boronic acid;chloride;hydrochloride.

What is the SMILES notation for tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[2-[[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]amino]ethylsulfamoyl]carbamate;4-chloro-6,7-dimethylquinazoline;4-(6-chloro-3-pyridinyl)-6,7-dimethylquinazoline;5-(6,7-dimethylquinazolin-4-yl)-1H-pyridin-2-one;N'-[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]ethane-1,2-diamine;6,7-dimethyl-4-[6-[2-(sulfamoylamino)ethylamino]-3-pyridinyl]quinazoline;methane;(6-oxo-1H-pyridin-3-yl)boronic acid;chloride;hydrochloride?

The canonical SMILES for tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[2-[[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]amino]ethylsulfamoyl]carbamate;4-chloro-6,7-dimethylquinazoline;4-(6-chloro-3-pyridinyl)-6,7-dimethylquinazoline;5-(6,7-dimethylquinazolin-4-yl)-1H-pyridin-2-one;N'-[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]ethane-1,2-diamine;6,7-dimethyl-4-[6-[2-(sulfamoylamino)ethylamino]-3-pyridinyl]quinazoline;methane;(6-oxo-1H-pyridin-3-yl)boronic acid;chloride;hydrochloride is C.C.C.C.C.C.C.C.C.C.CN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncnc(-c3ccc(=O)[nH]c3)c2cc1C.Cc1cc2ncnc(-c3ccc(Cl)nc3)c2cc1C.Cc1cc2ncnc(-c3ccc(NCCN)nc3)c2cc1C.Cc1cc2ncnc(-c3ccc(NCCNS(=O)(=O)NC(=O)OC(C)(C)C)nc3)c2cc1C.Cc1cc2ncnc(-c3ccc(NCCNS(N)(=O)=O)nc3)c2cc1C.Cc1cc2ncnc(Cl)c2cc1C.Cl.O=c1ccc(B(O)O)c[nH]1.[Cl-].

What is the InChIKey of tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[2-[[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]amino]ethylsulfamoyl]carbamate;4-chloro-6,7-dimethylquinazoline;4-(6-chloro-3-pyridinyl)-6,7-dimethylquinazoline;5-(6,7-dimethylquinazolin-4-yl)-1H-pyridin-2-one;N'-[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]ethane-1,2-diamine;6,7-dimethyl-4-[6-[2-(sulfamoylamino)ethylamino]-3-pyridinyl]quinazoline;methane;(6-oxo-1H-pyridin-3-yl)boronic acid;chloride;hydrochloride?

The InChIKey is VLRCGRXWYRDPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4S.C17H20N6O2S.C17H19N5.C15H12ClN3.C15H13N3O.C12H19N3O4S.C10H9ClN2.C5H6BNO3.10CH4.2ClH/c1-14-10-17-18(11-15(14)2)25-13-26-20(17)16-6-7-19(24-12-16)23-8-9-27-33(30,31)28-21(29)32-22(3,4)5;1-11-7-14-15(8-12(11)2)21-10-22-17(14)13-3-4-16(20-9-13)19-5-6-23-26(18,24)25;1-11-7-14-15(8-12(11)2)21-10-22-17(14)13-3-4-16(20-9-13)19-6-5-18;1-9-5-12-13(6-10(9)2)18-8-19-15(12)11-3-4-14(16)17-7-11;1-9-5-12-13(6-10(9)2)17-8-18-15(12)11-3-4-14(19)16-7-11;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;1-6-3-8-9(4-7(6)2)12-5-13-10(8)11;8-5-2-1-4(3-7-5)6(9)10;;;;;;;;;;;;/h6-7,10-13,27H,8-9H2,1-5H3,(H,23,24)(H,28,29);3-4,7-10,23H,5-6H2,1-2H3,(H,19,20)(H2,18,24,25);3-4,7-10H,5-6,18H2,1-2H3,(H,19,20);3-8H,1-2H3;3-8H,1-2H3,(H,16,19);6-9H,1-5H3;3-5H,1-2H3;1-3,9-10H,(H,7,8);10*1H4;2*1H.

What are the key properties of tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[2-[[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]amino]ethylsulfamoyl]carbamate;4-chloro-6,7-dimethylquinazoline;4-(6-chloro-3-pyridinyl)-6,7-dimethylquinazoline;5-(6,7-dimethylquinazolin-4-yl)-1H-pyridin-2-one;N'-[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]ethane-1,2-diamine;6,7-dimethyl-4-[6-[2-(sulfamoylamino)ethylamino]-3-pyridinyl]quinazoline;methane;(6-oxo-1H-pyridin-3-yl)boronic acid;chloride;hydrochloride?

tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[2-[[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]amino]ethylsulfamoyl]carbamate;4-chloro-6,7-dimethylquinazoline;4-(6-chloro-3-pyridinyl)-6,7-dimethylquinazoline;5-(6,7-dimethylquinazolin-4-yl)-1H-pyridin-2-one;N'-[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]ethane-1,2-diamine;6,7-dimethyl-4-[6-[2-(sulfamoylamino)ethylamino]-3-pyridinyl]quinazoline;methane;(6-oxo-1H-pyridin-3-yl)boronic acid;chloride;hydrochloride has a molecular weight of 2525.71 g/mol, XLogP of 19.24, 23 rotatable bonds, 13 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[2-[[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]amino]ethylsulfamoyl]carbamate;4-chloro-6,7-dimethylquinazoline;4-(6-chloro-3-pyridinyl)-6,7-dimethylquinazoline;5-(6,7-dimethylquinazolin-4-yl)-1H-pyridin-2-one;N'-[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]ethane-1,2-diamine;6,7-dimethyl-4-[6-[2-(sulfamoylamino)ethylamino]-3-pyridinyl]quinazoline;methane;(6-oxo-1H-pyridin-3-yl)boronic acid;chloride;hydrochloride is sourced from PubChem (CID 157496847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).