1-(2-amino-3-bromophenyl)pentan-1-one;2-bromoaniline;8-bromo-2-(tert-butylamino)-3-propylquinazolin-4-one;8-bromo-3-propyl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3-propylquinazolin-4-one;carbon dioxide;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;propan-1-amine;pentakis(sulfur dioxide)

C86H117BBr4N16O21S5 — CID 159270909

About 1-(2-amino-3-bromophenyl)pentan-1-one;2-bromoaniline;8-bromo-2-(tert-butylamino)-3-propylquinazolin-4-one;8-bromo-3-propyl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3-propylquinazolin-4-one;carbon dioxide;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;propan-1-amine;pentakis(sulfur dioxide)

1-(2-amino-3-bromophenyl)pentan-1-one;2-bromoaniline;8-bromo-2-(tert-butylamino)-3-propylquinazolin-4-one;8-bromo-3-propyl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3-propylquinazolin-4-one;carbon dioxide;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;propan-1-amine;pentakis(sulfur dioxide) (PubChem CID 159270909) has the molecular formula C86H117BBr4N16O21S5 and a molecular weight of 2201.74 g/mol. Its IUPAC name is 1-(2-amino-3-bromophenyl)pentan-1-one;2-bromoaniline;8-bromo-2-(tert-butylamino)-3-propylquinazolin-4-one;8-bromo-3-propyl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3-propylquinazolin-4-one;carbon dioxide;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;propan-1-amine;pentakis(sulfur dioxide).

Molecular Properties

• Compound Name: 1-(2-amino-3-bromophenyl)pentan-1-one;2-bromoaniline;8-bromo-2-(tert-butylamino)-3-propylquinazolin-4-one;8-bromo-3-propyl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3-propylquinazolin-4-one;carbon dioxide;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;propan-1-amine;pentakis(sulfur dioxide)
• PubChem CID: 159270909
• Molecular Formula: C86H117BBr4N16O21S5
• Molecular Weight: 2201.74 g/mol
• Exact Mass: 2196.40
• IUPAC Name: 1-(2-amino-3-bromophenyl)pentan-1-one;2-bromoaniline;8-bromo-2-(tert-butylamino)-3-propylquinazolin-4-one;8-bromo-3-propyl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3-propylquinazolin-4-one;carbon dioxide;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;propan-1-amine;pentakis(sulfur dioxide)
• SMILES: CC(C)(C)N.CCCCC(=O)c1cccc(Br)c1N.CCCN.CCCn1c(=O)[nH]c2c(Br)cccc2c1=O.CCCn1c(NC(C)(C)C)nc2c(-c3cc4c([nH]3)[C@@H](C)NC4=O)cccc2c1=O.CCCn1c(NC(C)(C)C)nc2c(Br)cccc2c1=O.C[C@H]1NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)[nH]c21.Nc1ccccc1Br.O=C=O.O=S=O.O=S=O.O=S=O.O=S=O.O=S=O
• InChI: InChI=1S/C22H27N5O2.C15H20BrN3O.C13H19BN2O3.C11H11BrN2O2.C11H14BrNO.C6H6BrN.C4H11N.C3H9N.CO2.5O2S/c1-6-10-27-20(29)14-9-7-8-13(18(14)25-21(27)26-22(3,4)5)16-11-15-17(24-16)12(2)23-19(15)28;1-5-9-19-13(20)10-7-6-8-11(16)12(10)17-14(19)18-15(2,3)4;1-7-10-8(11(17)15-7)6-9(16-10)14-18-12(2,3)13(4,5)19-14;1-2-6-14-10(15)7-4-3-5-8(12)9(7)13-11(14)16;1-2-3-7-10(14)8-5-4-6-9(12)11(8)13;7-5-3-1-2-4-6(5)8;1-4(2,3)5;1-2-3-4;2-1-3;5*1-3-2/h7-9,11-12,24H,6,10H2,1-5H3,(H,23,28)(H,25,26);6-8H,5,9H2,1-4H3,(H,17,18);6-7,16H,1-5H3,(H,15,17);3-5H,2,6H2,1H3,(H,13,16);4-6H,2-3,7,13H2,1H3;1-4H,8H2;5H2,1-3H3;2-4H2,1H3;;;;;;/t12-;;7-;;;;;;;;;;;/m1.1.........../s1
• InChIKey: KXRXMPGZAWMMDN-ULRLCFLZSA-N
• XLogP: 13.18
• TPSA: 582.93 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 32
• Rotatable Bonds: 15
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2201.74
LogP ≤ 5	13.18
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-bromophenyl)pentan-1-one;2-bromoaniline;8-bromo-2-(tert-butylamino)-3-propylquinazolin-4-one;8-bromo-3-propyl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3-propylquinazolin-4-one;carbon dioxide;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;propan-1-amine;pentakis(sulfur dioxide)?

The IUPAC name of 1-(2-amino-3-bromophenyl)pentan-1-one;2-bromoaniline;8-bromo-2-(tert-butylamino)-3-propylquinazolin-4-one;8-bromo-3-propyl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3-propylquinazolin-4-one;carbon dioxide;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;propan-1-amine;pentakis(sulfur dioxide) (CID 159270909) is 1-(2-amino-3-bromophenyl)pentan-1-one;2-bromoaniline;8-bromo-2-(tert-butylamino)-3-propylquinazolin-4-one;8-bromo-3-propyl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3-propylquinazolin-4-one;carbon dioxide;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;propan-1-amine;pentakis(sulfur dioxide).

What is the SMILES notation for 1-(2-amino-3-bromophenyl)pentan-1-one;2-bromoaniline;8-bromo-2-(tert-butylamino)-3-propylquinazolin-4-one;8-bromo-3-propyl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3-propylquinazolin-4-one;carbon dioxide;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;propan-1-amine;pentakis(sulfur dioxide)?

The canonical SMILES for 1-(2-amino-3-bromophenyl)pentan-1-one;2-bromoaniline;8-bromo-2-(tert-butylamino)-3-propylquinazolin-4-one;8-bromo-3-propyl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3-propylquinazolin-4-one;carbon dioxide;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;propan-1-amine;pentakis(sulfur dioxide) is CC(C)(C)N.CCCCC(=O)c1cccc(Br)c1N.CCCN.CCCn1c(=O)[nH]c2c(Br)cccc2c1=O.CCCn1c(NC(C)(C)C)nc2c(-c3cc4c([nH]3)[C@@H](C)NC4=O)cccc2c1=O.CCCn1c(NC(C)(C)C)nc2c(Br)cccc2c1=O.C[C@H]1NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)[nH]c21.Nc1ccccc1Br.O=C=O.O=S=O.O=S=O.O=S=O.O=S=O.O=S=O.

What is the InChIKey of 1-(2-amino-3-bromophenyl)pentan-1-one;2-bromoaniline;8-bromo-2-(tert-butylamino)-3-propylquinazolin-4-one;8-bromo-3-propyl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3-propylquinazolin-4-one;carbon dioxide;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;propan-1-amine;pentakis(sulfur dioxide)?

The InChIKey is KXRXMPGZAWMMDN-ULRLCFLZSA-N. The full InChI is InChI=1S/C22H27N5O2.C15H20BrN3O.C13H19BN2O3.C11H11BrN2O2.C11H14BrNO.C6H6BrN.C4H11N.C3H9N.CO2.5O2S/c1-6-10-27-20(29)14-9-7-8-13(18(14)25-21(27)26-22(3,4)5)16-11-15-17(24-16)12(2)23-19(15)28;1-5-9-19-13(20)10-7-6-8-11(16)12(10)17-14(19)18-15(2,3)4;1-7-10-8(11(17)15-7)6-9(16-10)14-18-12(2,3)13(4,5)19-14;1-2-6-14-10(15)7-4-3-5-8(12)9(7)13-11(14)16;1-2-3-7-10(14)8-5-4-6-9(12)11(8)13;7-5-3-1-2-4-6(5)8;1-4(2,3)5;1-2-3-4;2-1-3;5*1-3-2/h7-9,11-12,24H,6,10H2,1-5H3,(H,23,28)(H,25,26);6-8H,5,9H2,1-4H3,(H,17,18);6-7,16H,1-5H3,(H,15,17);3-5H,2,6H2,1H3,(H,13,16);4-6H,2-3,7,13H2,1H3;1-4H,8H2;5H2,1-3H3;2-4H2,1H3;;;;;;/t12-;;7-;;;;;;;;;;;/m1.1.........../s1.

What are the key properties of 1-(2-amino-3-bromophenyl)pentan-1-one;2-bromoaniline;8-bromo-2-(tert-butylamino)-3-propylquinazolin-4-one;8-bromo-3-propyl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3-propylquinazolin-4-one;carbon dioxide;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;propan-1-amine;pentakis(sulfur dioxide)?

1-(2-amino-3-bromophenyl)pentan-1-one;2-bromoaniline;8-bromo-2-(tert-butylamino)-3-propylquinazolin-4-one;8-bromo-3-propyl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3-propylquinazolin-4-one;carbon dioxide;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;propan-1-amine;pentakis(sulfur dioxide) has a molecular weight of 2201.74 g/mol, XLogP of 13.18, 15 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-3-bromophenyl)pentan-1-one;2-bromoaniline;8-bromo-2-(tert-butylamino)-3-propylquinazolin-4-one;8-bromo-3-propyl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3-propylquinazolin-4-one;carbon dioxide;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;propan-1-amine;pentakis(sulfur dioxide) is sourced from PubChem (CID 159270909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).