2-amino-5-bromophenol;6-bromo-1,3-benzoxazole;4-bromo-2-methoxyaniline;6-(6-chloropyrimidin-4-yl)-1,3-benzoxazole;4,6-dichloropyrimidine;4-[2-(sulfamoylamino)ethyl]piperidine;6-[6-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]pyrimidin-4-yl]-1,3-benzoxazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C85H105B3Br3Cl3N18O16S2 — CID 158806880

About 2-amino-5-bromophenol;6-bromo-1,3-benzoxazole;4-bromo-2-methoxyaniline;6-(6-chloropyrimidin-4-yl)-1,3-benzoxazole;4,6-dichloropyrimidine;4-[2-(sulfamoylamino)ethyl]piperidine;6-[6-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]pyrimidin-4-yl]-1,3-benzoxazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

2-amino-5-bromophenol;6-bromo-1,3-benzoxazole;4-bromo-2-methoxyaniline;6-(6-chloropyrimidin-4-yl)-1,3-benzoxazole;4,6-dichloropyrimidine;4-[2-(sulfamoylamino)ethyl]piperidine;6-[6-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]pyrimidin-4-yl]-1,3-benzoxazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158806880) has the molecular formula C85H105B3Br3Cl3N18O16S2 and a molecular weight of 2077.53 g/mol. Its IUPAC name is 2-amino-5-bromophenol;6-bromo-1,3-benzoxazole;4-bromo-2-methoxyaniline;6-(6-chloropyrimidin-4-yl)-1,3-benzoxazole;4,6-dichloropyrimidine;4-[2-(sulfamoylamino)ethyl]piperidine;6-[6-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]pyrimidin-4-yl]-1,3-benzoxazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-amino-5-bromophenol;6-bromo-1,3-benzoxazole;4-bromo-2-methoxyaniline;6-(6-chloropyrimidin-4-yl)-1,3-benzoxazole;4,6-dichloropyrimidine;4-[2-(sulfamoylamino)ethyl]piperidine;6-[6-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]pyrimidin-4-yl]-1,3-benzoxazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158806880
• Molecular Formula: C85H105B3Br3Cl3N18O16S2
• Molecular Weight: 2077.53 g/mol
• Exact Mass: 2072.43
• IUPAC Name: 2-amino-5-bromophenol;6-bromo-1,3-benzoxazole;4-bromo-2-methoxyaniline;6-(6-chloropyrimidin-4-yl)-1,3-benzoxazole;4,6-dichloropyrimidine;4-[2-(sulfamoylamino)ethyl]piperidine;6-[6-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]pyrimidin-4-yl]-1,3-benzoxazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: Brc1ccc2ncoc2c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3ncoc3c2)OC1(C)C.COc1cc(Br)ccc1N.Clc1cc(-c2ccc3ncoc3c2)ncn1.Clc1cc(Cl)ncn1.NS(=O)(=O)NCCC1CCN(c2cc(-c3ccc4ncoc4c3)ncn2)CC1.NS(=O)(=O)NCCC1CCNCC1.Nc1ccc(Br)cc1O
• InChI: InChI=1S/C18H22N6O3S.C13H16BNO3.C12H24B2O4.C11H6ClN3O.C7H4BrNO.C7H8BrNO.C7H17N3O2S.C6H6BrNO.C4H2Cl2N2/c19-28(25,26)23-6-3-13-4-7-24(8-5-13)18-10-16(20-11-21-18)14-1-2-15-17(9-14)27-12-22-15;1-12(2)13(3,4)18-14(17-12)9-5-6-10-11(7-9)16-8-15-10;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-11-4-9(13-5-14-11)7-1-2-8-10(3-7)16-6-15-8;8-5-1-2-6-7(3-5)10-4-9-6;1-10-7-4-5(8)2-3-6(7)9;8-13(11,12)10-6-3-7-1-4-9-5-2-7;7-4-1-2-5(8)6(9)3-4;5-3-1-4(6)8-2-7-3/h1-2,9-13,23H,3-8H2,(H2,19,25,26);5-8H,1-4H3;1-8H3;1-6H;1-4H;2-4H,9H2,1H3;7,9-10H,1-6H2,(H2,8,11,12);1-3,9H,8H2;1-2H
• InChIKey: IUEMIFUEILYWMZ-UHFFFAOYSA-N
• XLogP: 16.32
• TPSA: 477.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 14
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2077.53
LogP ≤ 5	16.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromophenol;6-bromo-1,3-benzoxazole;4-bromo-2-methoxyaniline;6-(6-chloropyrimidin-4-yl)-1,3-benzoxazole;4,6-dichloropyrimidine;4-[2-(sulfamoylamino)ethyl]piperidine;6-[6-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]pyrimidin-4-yl]-1,3-benzoxazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 2-amino-5-bromophenol;6-bromo-1,3-benzoxazole;4-bromo-2-methoxyaniline;6-(6-chloropyrimidin-4-yl)-1,3-benzoxazole;4,6-dichloropyrimidine;4-[2-(sulfamoylamino)ethyl]piperidine;6-[6-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]pyrimidin-4-yl]-1,3-benzoxazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158806880) is 2-amino-5-bromophenol;6-bromo-1,3-benzoxazole;4-bromo-2-methoxyaniline;6-(6-chloropyrimidin-4-yl)-1,3-benzoxazole;4,6-dichloropyrimidine;4-[2-(sulfamoylamino)ethyl]piperidine;6-[6-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]pyrimidin-4-yl]-1,3-benzoxazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 2-amino-5-bromophenol;6-bromo-1,3-benzoxazole;4-bromo-2-methoxyaniline;6-(6-chloropyrimidin-4-yl)-1,3-benzoxazole;4,6-dichloropyrimidine;4-[2-(sulfamoylamino)ethyl]piperidine;6-[6-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]pyrimidin-4-yl]-1,3-benzoxazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 2-amino-5-bromophenol;6-bromo-1,3-benzoxazole;4-bromo-2-methoxyaniline;6-(6-chloropyrimidin-4-yl)-1,3-benzoxazole;4,6-dichloropyrimidine;4-[2-(sulfamoylamino)ethyl]piperidine;6-[6-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]pyrimidin-4-yl]-1,3-benzoxazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1ccc2ncoc2c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3ncoc3c2)OC1(C)C.COc1cc(Br)ccc1N.Clc1cc(-c2ccc3ncoc3c2)ncn1.Clc1cc(Cl)ncn1.NS(=O)(=O)NCCC1CCN(c2cc(-c3ccc4ncoc4c3)ncn2)CC1.NS(=O)(=O)NCCC1CCNCC1.Nc1ccc(Br)cc1O.

What is the InChIKey of 2-amino-5-bromophenol;6-bromo-1,3-benzoxazole;4-bromo-2-methoxyaniline;6-(6-chloropyrimidin-4-yl)-1,3-benzoxazole;4,6-dichloropyrimidine;4-[2-(sulfamoylamino)ethyl]piperidine;6-[6-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]pyrimidin-4-yl]-1,3-benzoxazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is IUEMIFUEILYWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S.C13H16BNO3.C12H24B2O4.C11H6ClN3O.C7H4BrNO.C7H8BrNO.C7H17N3O2S.C6H6BrNO.C4H2Cl2N2/c19-28(25,26)23-6-3-13-4-7-24(8-5-13)18-10-16(20-11-21-18)14-1-2-15-17(9-14)27-12-22-15;1-12(2)13(3,4)18-14(17-12)9-5-6-10-11(7-9)16-8-15-10;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-11-4-9(13-5-14-11)7-1-2-8-10(3-7)16-6-15-8;8-5-1-2-6-7(3-5)10-4-9-6;1-10-7-4-5(8)2-3-6(7)9;8-13(11,12)10-6-3-7-1-4-9-5-2-7;7-4-1-2-5(8)6(9)3-4;5-3-1-4(6)8-2-7-3/h1-2,9-13,23H,3-8H2,(H2,19,25,26);5-8H,1-4H3;1-8H3;1-6H;1-4H;2-4H,9H2,1H3;7,9-10H,1-6H2,(H2,8,11,12);1-3,9H,8H2;1-2H.

What are the key properties of 2-amino-5-bromophenol;6-bromo-1,3-benzoxazole;4-bromo-2-methoxyaniline;6-(6-chloropyrimidin-4-yl)-1,3-benzoxazole;4,6-dichloropyrimidine;4-[2-(sulfamoylamino)ethyl]piperidine;6-[6-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]pyrimidin-4-yl]-1,3-benzoxazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

2-amino-5-bromophenol;6-bromo-1,3-benzoxazole;4-bromo-2-methoxyaniline;6-(6-chloropyrimidin-4-yl)-1,3-benzoxazole;4,6-dichloropyrimidine;4-[2-(sulfamoylamino)ethyl]piperidine;6-[6-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]pyrimidin-4-yl]-1,3-benzoxazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2077.53 g/mol, XLogP of 16.32, 14 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-bromophenol;6-bromo-1,3-benzoxazole;4-bromo-2-methoxyaniline;6-(6-chloropyrimidin-4-yl)-1,3-benzoxazole;4,6-dichloropyrimidine;4-[2-(sulfamoylamino)ethyl]piperidine;6-[6-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]pyrimidin-4-yl]-1,3-benzoxazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158806880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).