6-bromo-1H-benzimidazole;6-bromo-1-(oxetan-3-yl)benzimidazole;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-2-morpholin-4-yl-6-[1-(oxetan-3-yl)benzimidazol-5-yl]pyrimidin-4-amine;N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(oxetan-3-yl)benzimidazol-5-yl]pyrimidin-4-amine;3-iodooxetane;1-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

C98H100BBr2Cl4IN22O10 — CID 158894138

IUPAC6-bromo-1H-benzimidazole;6-bromo-1-(oxetan-3-yl)benzimidazole;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-2-morpholin-4-yl-6-[1-(oxetan-3-yl)benzimidazol-5-yl]pyrimidin-4-amine;N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(oxetan-3-yl)benzimidazol-5-yl]pyrimidin-4-amine;3-iodooxetane;1-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
SMILESBrc1ccc2nc[nH]c2c1.Brc1ccc2ncn(C3COC3)c2c1.CC1(C)OB(c2ccc3ncn(C4COC4)c3c2)OC1(C)C.Clc1ccc(Nc2cc(-c3ccc4c(c3)ncn4C3COC3)nc(N3CCOCC3)n2)cc1.Clc1ccc(Nc2cc(-c3ccc4ncn(C5COC5)c4c3)nc(N3CCOCC3)n2)cc1.Clc1ccc(Nc2cc(Cl)nc(N3CCOCC3)n2)cc1.IC1COC1
InChIInChI=1S/2C24H23ClN6O2.C16H21BN2O3.C14H14Cl2N4O.C10H9BrN2O.C7H5BrN2.C3H5IO/c25-17-2-4-18(5-3-17)27-23-12-20(28-24(29-23)30-7-9-32-10-8-30)16-1-6-22-21(11-16)26-15-31(22)19-13-33-14-19;25-17-2-4-18(5-3-17)27-23-12-21(28-24(29-23)30-7-9-32-10-8-30)16-1-6-20-22(11-16)31(15-26-20)19-13-33-14-19;1-15(2)16(3,4)22-17(21-15)11-5-6-13-14(7-11)19(10-18-13)12-8-20-9-12;15-10-1-3-11(4-2-10)17-13-9-12(16)18-14(19-13)20-5-7-21-8-6-20;11-7-1-2-9-10(3-7)13(6-12-9)8-4-14-5-8;8-5-1-2-6-7(3-5)10-4-9-6;4-3-1-5-2-3/h2*1-6,11-12,15,19H,7-10,13-14H2,(H,27,28,29);5-7,10,12H,8-9H2,1-4H3;1-4,9H,5-8H2,(H,17,18,19);1-3,6,8H,4-5H2;1-4H,(H,9,10);3H,1-2H2
InChIKeyJEPSAIMZJCMPEB-UHFFFAOYSA-N
MW2185.36 g/mol
LogP19.38
Rot. Bonds16

About 6-bromo-1H-benzimidazole;6-bromo-1-(oxetan-3-yl)benzimidazole;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-2-morpholin-4-yl-6-[1-(oxetan-3-yl)benzimidazol-5-yl]pyrimidin-4-amine;N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(oxetan-3-yl)benzimidazol-5-yl]pyrimidin-4-amine;3-iodooxetane;1-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

6-bromo-1H-benzimidazole;6-bromo-1-(oxetan-3-yl)benzimidazole;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-2-morpholin-4-yl-6-[1-(oxetan-3-yl)benzimidazol-5-yl]pyrimidin-4-amine;N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(oxetan-3-yl)benzimidazol-5-yl]pyrimidin-4-amine;3-iodooxetane;1-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (PubChem CID 158894138) has the molecular formula C98H100BBr2Cl4IN22O10 and a molecular weight of 2185.36 g/mol. Its IUPAC name is 6-bromo-1H-benzimidazole;6-bromo-1-(oxetan-3-yl)benzimidazole;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-2-morpholin-4-yl-6-[1-(oxetan-3-yl)benzimidazol-5-yl]pyrimidin-4-amine;N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(oxetan-3-yl)benzimidazol-5-yl]pyrimidin-4-amine;3-iodooxetane;1-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.

Molecular Properties

Compound Name6-bromo-1H-benzimidazole;6-bromo-1-(oxetan-3-yl)benzimidazole;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-2-morpholin-4-yl-6-[1-(oxetan-3-yl)benzimidazol-5-yl]pyrimidin-4-amine;N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(oxetan-3-yl)benzimidazol-5-yl]pyrimidin-4-amine;3-iodooxetane;1-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
PubChem CID158894138
Molecular FormulaC98H100BBr2Cl4IN22O10
Molecular Weight2185.36 g/mol
Exact Mass2180.43
IUPAC Name6-bromo-1H-benzimidazole;6-bromo-1-(oxetan-3-yl)benzimidazole;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-2-morpholin-4-yl-6-[1-(oxetan-3-yl)benzimidazol-5-yl]pyrimidin-4-amine;N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(oxetan-3-yl)benzimidazol-5-yl]pyrimidin-4-amine;3-iodooxetane;1-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
SMILESBrc1ccc2nc[nH]c2c1.Brc1ccc2ncn(C3COC3)c2c1.CC1(C)OB(c2ccc3ncn(C4COC4)c3c2)OC1(C)C.Clc1ccc(Nc2cc(-c3ccc4c(c3)ncn4C3COC3)nc(N3CCOCC3)n2)cc1.Clc1ccc(Nc2cc(-c3ccc4ncn(C5COC5)c4c3)nc(N3CCOCC3)n2)cc1.Clc1ccc(Nc2cc(Cl)nc(N3CCOCC3)n2)cc1.IC1COC1
InChIInChI=1S/2C24H23ClN6O2.C16H21BN2O3.C14H14Cl2N4O.C10H9BrN2O.C7H5BrN2.C3H5IO/c25-17-2-4-18(5-3-17)27-23-12-20(28-24(29-23)30-7-9-32-10-8-30)16-1-6-22-21(11-16)26-15-31(22)19-13-33-14-19;25-17-2-4-18(5-3-17)27-23-12-21(28-24(29-23)30-7-9-32-10-8-30)16-1-6-20-22(11-16)31(15-26-20)19-13-33-14-19;1-15(2)16(3,4)22-17(21-15)11-5-6-13-14(7-11)19(10-18-13)12-8-20-9-12;15-10-1-3-11(4-2-10)17-13-9-12(16)18-14(19-13)20-5-7-21-8-6-20;11-7-1-2-9-10(3-7)13(6-12-9)8-4-14-5-8;8-5-1-2-6-7(3-5)10-4-9-6;4-3-1-5-2-3/h2*1-6,11-12,15,19H,7-10,13-14H2,(H,27,28,29);5-7,10,12H,8-9H2,1-4H3;1-4,9H,5-8H2,(H,17,18,19);1-3,6,8H,4-5H2;1-4H,(H,9,10);3H,1-2H2
InChIKeyJEPSAIMZJCMPEB-UHFFFAOYSA-N
XLogP19.38
TPSA315.41 Ų
H-Bond Donors4
H-Bond Acceptors31
Rotatable Bonds16
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002185.36
LogP ≤ 519.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 6-bromo-1H-benzimidazole;6-bromo-1-(oxetan-3-yl)benzimidazole;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-2-morpholin-4-yl-6-[1-(oxetan-3-yl)benzimidazol-5-yl]pyrimidin-4-amine;N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(oxetan-3-yl)benzimidazol-5-yl]pyrimidin-4-amine;3-iodooxetane;1-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole with MolForge

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Related Compounds

6-bromo-1H-benzimidazole;6-bromo-2-methyl-1-(oxetan-3-yl)benzimidazole;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-[2-methyl-1-(oxetan-3-yl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-[2-methyl-3-(oxetan-3-yl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-amine;3-iodooxetane;2-methyl-1-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 158863066
6-bromo-1-methylpyrazolo[4,5-b]pyridine;bis(4-[4-chloro-6-(1-methylpyrazolo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]morpholine);4-(4,6-dichloropyrimidin-2-yl)morpholine;methane;6-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-N-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine;6-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-2-morpholin-4-yl-N-[4-(4H-pyrazol-3-yl)phenyl]pyrimidin-4-amine;4-(5-methyl-4H-pyrazol-3-yl)aniline;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[4,5-b]pyridine;4-(4H-pyrazol-3-yl)aniline
CID 159235729
6-bromo-2-(3-chloropropyl)-1-methylbenzimidazole;4-bromo-2-N-methylbenzene-1,2-diamine;4-[3-(6-bromo-1-methylbenzimidazol-2-yl)propyl]morpholine;4-chlorobutanoyl chloride;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-[3-methyl-2-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-amine;4-[3-[1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]propyl]morpholine;morpholine
CID 160362826
4-bromo-2-N-cyclopropylbenzene-1,2-diamine;6-bromo-1-cyclopropylbenzimidazole;5-bromo-N-cyclopropyl-2-nitroaniline;4-bromo-2-fluoro-1-nitrobenzene;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-(3-cyclopropylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-amine;cyclopropanamine;1-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 161150655

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1H-benzimidazole;6-bromo-1-(oxetan-3-yl)benzimidazole;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-2-morpholin-4-yl-6-[1-(oxetan-3-yl)benzimidazol-5-yl]pyrimidin-4-amine;N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(oxetan-3-yl)benzimidazol-5-yl]pyrimidin-4-amine;3-iodooxetane;1-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The IUPAC name of 6-bromo-1H-benzimidazole;6-bromo-1-(oxetan-3-yl)benzimidazole;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-2-morpholin-4-yl-6-[1-(oxetan-3-yl)benzimidazol-5-yl]pyrimidin-4-amine;N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(oxetan-3-yl)benzimidazol-5-yl]pyrimidin-4-amine;3-iodooxetane;1-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (CID 158894138) is 6-bromo-1H-benzimidazole;6-bromo-1-(oxetan-3-yl)benzimidazole;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-2-morpholin-4-yl-6-[1-(oxetan-3-yl)benzimidazol-5-yl]pyrimidin-4-amine;N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(oxetan-3-yl)benzimidazol-5-yl]pyrimidin-4-amine;3-iodooxetane;1-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.
What is the SMILES notation for 6-bromo-1H-benzimidazole;6-bromo-1-(oxetan-3-yl)benzimidazole;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-2-morpholin-4-yl-6-[1-(oxetan-3-yl)benzimidazol-5-yl]pyrimidin-4-amine;N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(oxetan-3-yl)benzimidazol-5-yl]pyrimidin-4-amine;3-iodooxetane;1-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The canonical SMILES for 6-bromo-1H-benzimidazole;6-bromo-1-(oxetan-3-yl)benzimidazole;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-2-morpholin-4-yl-6-[1-(oxetan-3-yl)benzimidazol-5-yl]pyrimidin-4-amine;N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(oxetan-3-yl)benzimidazol-5-yl]pyrimidin-4-amine;3-iodooxetane;1-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is Brc1ccc2nc[nH]c2c1.Brc1ccc2ncn(C3COC3)c2c1.CC1(C)OB(c2ccc3ncn(C4COC4)c3c2)OC1(C)C.Clc1ccc(Nc2cc(-c3ccc4c(c3)ncn4C3COC3)nc(N3CCOCC3)n2)cc1.Clc1ccc(Nc2cc(-c3ccc4ncn(C5COC5)c4c3)nc(N3CCOCC3)n2)cc1.Clc1ccc(Nc2cc(Cl)nc(N3CCOCC3)n2)cc1.IC1COC1.
What is the InChIKey of 6-bromo-1H-benzimidazole;6-bromo-1-(oxetan-3-yl)benzimidazole;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-2-morpholin-4-yl-6-[1-(oxetan-3-yl)benzimidazol-5-yl]pyrimidin-4-amine;N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(oxetan-3-yl)benzimidazol-5-yl]pyrimidin-4-amine;3-iodooxetane;1-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The InChIKey is JEPSAIMZJCMPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H23ClN6O2.C16H21BN2O3.C14H14Cl2N4O.C10H9BrN2O.C7H5BrN2.C3H5IO/c25-17-2-4-18(5-3-17)27-23-12-20(28-24(29-23)30-7-9-32-10-8-30)16-1-6-22-21(11-16)26-15-31(22)19-13-33-14-19;25-17-2-4-18(5-3-17)27-23-12-21(28-24(29-23)30-7-9-32-10-8-30)16-1-6-20-22(11-16)31(15-26-20)19-13-33-14-19;1-15(2)16(3,4)22-17(21-15)11-5-6-13-14(7-11)19(10-18-13)12-8-20-9-12;15-10-1-3-11(4-2-10)17-13-9-12(16)18-14(19-13)20-5-7-21-8-6-20;11-7-1-2-9-10(3-7)13(6-12-9)8-4-14-5-8;8-5-1-2-6-7(3-5)10-4-9-6;4-3-1-5-2-3/h2*1-6,11-12,15,19H,7-10,13-14H2,(H,27,28,29);5-7,10,12H,8-9H2,1-4H3;1-4,9H,5-8H2,(H,17,18,19);1-3,6,8H,4-5H2;1-4H,(H,9,10);3H,1-2H2.
What are the key properties of 6-bromo-1H-benzimidazole;6-bromo-1-(oxetan-3-yl)benzimidazole;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-2-morpholin-4-yl-6-[1-(oxetan-3-yl)benzimidazol-5-yl]pyrimidin-4-amine;N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(oxetan-3-yl)benzimidazol-5-yl]pyrimidin-4-amine;3-iodooxetane;1-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
6-bromo-1H-benzimidazole;6-bromo-1-(oxetan-3-yl)benzimidazole;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-2-morpholin-4-yl-6-[1-(oxetan-3-yl)benzimidazol-5-yl]pyrimidin-4-amine;N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(oxetan-3-yl)benzimidazol-5-yl]pyrimidin-4-amine;3-iodooxetane;1-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole has a molecular weight of 2185.36 g/mol, XLogP of 19.38, 16 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1H-benzimidazole;6-bromo-1-(oxetan-3-yl)benzimidazole;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-2-morpholin-4-yl-6-[1-(oxetan-3-yl)benzimidazol-5-yl]pyrimidin-4-amine;N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(oxetan-3-yl)benzimidazol-5-yl]pyrimidin-4-amine;3-iodooxetane;1-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is sourced from PubChem (CID 158894138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).