4-bromo-2-N-(cyclopropylmethyl)benzene-1,2-diamine;6-bromo-1-(cyclopropylmethyl)-2-methylbenzimidazole;5-bromo-N-(cyclopropylmethyl)-2-nitroaniline;4-bromo-2-fluoro-1-nitrobenzene;6-chloro-N-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine;cyclopropylmethanamine;6-[3-(cyclopropylmethyl)-2-methylbenzimidazol-5-yl]-N-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine;1-(cyclopropylmethyl)-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

C108H125BBr4ClFN24O8 — CID 158704319

About 4-bromo-2-N-(cyclopropylmethyl)benzene-1,2-diamine;6-bromo-1-(cyclopropylmethyl)-2-methylbenzimidazole;5-bromo-N-(cyclopropylmethyl)-2-nitroaniline;4-bromo-2-fluoro-1-nitrobenzene;6-chloro-N-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine;cyclopropylmethanamine;6-[3-(cyclopropylmethyl)-2-methylbenzimidazol-5-yl]-N-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine;1-(cyclopropylmethyl)-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

4-bromo-2-N-(cyclopropylmethyl)benzene-1,2-diamine;6-bromo-1-(cyclopropylmethyl)-2-methylbenzimidazole;5-bromo-N-(cyclopropylmethyl)-2-nitroaniline;4-bromo-2-fluoro-1-nitrobenzene;6-chloro-N-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine;cyclopropylmethanamine;6-[3-(cyclopropylmethyl)-2-methylbenzimidazol-5-yl]-N-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine;1-(cyclopropylmethyl)-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (PubChem CID 158704319) has the molecular formula C108H125BBr4ClFN24O8 and a molecular weight of 2272.23 g/mol. Its IUPAC name is 4-bromo-2-N-(cyclopropylmethyl)benzene-1,2-diamine;6-bromo-1-(cyclopropylmethyl)-2-methylbenzimidazole;5-bromo-N-(cyclopropylmethyl)-2-nitroaniline;4-bromo-2-fluoro-1-nitrobenzene;6-chloro-N-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine;cyclopropylmethanamine;6-[3-(cyclopropylmethyl)-2-methylbenzimidazol-5-yl]-N-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine;1-(cyclopropylmethyl)-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.

Molecular Properties

• Compound Name: 4-bromo-2-N-(cyclopropylmethyl)benzene-1,2-diamine;6-bromo-1-(cyclopropylmethyl)-2-methylbenzimidazole;5-bromo-N-(cyclopropylmethyl)-2-nitroaniline;4-bromo-2-fluoro-1-nitrobenzene;6-chloro-N-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine;cyclopropylmethanamine;6-[3-(cyclopropylmethyl)-2-methylbenzimidazol-5-yl]-N-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine;1-(cyclopropylmethyl)-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
• PubChem CID: 158704319
• Molecular Formula: C108H125BBr4ClFN24O8
• Molecular Weight: 2272.23 g/mol
• Exact Mass: 2266.66
• IUPAC Name: 4-bromo-2-N-(cyclopropylmethyl)benzene-1,2-diamine;6-bromo-1-(cyclopropylmethyl)-2-methylbenzimidazole;5-bromo-N-(cyclopropylmethyl)-2-nitroaniline;4-bromo-2-fluoro-1-nitrobenzene;6-chloro-N-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine;cyclopropylmethanamine;6-[3-(cyclopropylmethyl)-2-methylbenzimidazol-5-yl]-N-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine;1-(cyclopropylmethyl)-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
• SMILES: CC1=NN=C(c2ccc(Nc3cc(-c4ccc5nc(C)n(CC6CC6)c5c4)nc(N4CCOCC4)n3)cc2)C1.CC1=NN=C(c2ccc(Nc3cc(Cl)nc(N4CCOCC4)n3)cc2)C1.Cc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2n1CC1CC1.Cc1nc2ccc(Br)cc2n1CC1CC1.NCC1CC1.Nc1ccc(Br)cc1NCC1CC1.O=[N+]([O-])c1ccc(Br)cc1F.O=[N+]([O-])c1ccc(Br)cc1NCC1CC1
• InChI: InChI=1S/C30H32N8O.C18H25BN2O2.C18H19ClN6O.C12H13BrN2.C10H11BrN2O2.C10H13BrN2.C6H3BrFNO2.C4H9N/c1-19-15-27(36-35-19)22-5-8-24(9-6-22)32-29-17-26(33-30(34-29)37-11-13-39-14-12-37)23-7-10-25-28(16-23)38(20(2)31-25)18-21-3-4-21;1-12-20-15-9-8-14(10-16(15)21(12)11-13-6-7-13)19-22-17(2,3)18(4,5)23-19;1-12-10-15(24-23-12)13-2-4-14(5-3-13)20-17-11-16(19)21-18(22-17)25-6-8-26-9-7-25;1-8-14-11-5-4-10(13)6-12(11)15(8)7-9-2-3-9;11-8-3-4-10(13(14)15)9(5-8)12-6-7-1-2-7;11-8-3-4-9(12)10(5-8)13-6-7-1-2-7;7-4-1-2-6(9(10)11)5(8)3-4;5-3-4-1-2-4/h5-10,16-17,21H,3-4,11-15,18H2,1-2H3,(H,32,33,34);8-10,13H,6-7,11H2,1-5H3;2-5,11H,6-10H2,1H3,(H,20,21,22);4-6,9H,2-3,7H2,1H3;3-5,7,12H,1-2,6H2;3-5,7,13H,1-2,6,12H2;1-3H;4H,1-3,5H2
• InChIKey: IHXSRHCTLNEOCH-UHFFFAOYSA-N
• XLogP: 24.09
• TPSA: 384.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 25
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2272.23
LogP ≤ 5	24.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-(cyclopropylmethyl)benzene-1,2-diamine;6-bromo-1-(cyclopropylmethyl)-2-methylbenzimidazole;5-bromo-N-(cyclopropylmethyl)-2-nitroaniline;4-bromo-2-fluoro-1-nitrobenzene;6-chloro-N-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine;cyclopropylmethanamine;6-[3-(cyclopropylmethyl)-2-methylbenzimidazol-5-yl]-N-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine;1-(cyclopropylmethyl)-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?

The IUPAC name of 4-bromo-2-N-(cyclopropylmethyl)benzene-1,2-diamine;6-bromo-1-(cyclopropylmethyl)-2-methylbenzimidazole;5-bromo-N-(cyclopropylmethyl)-2-nitroaniline;4-bromo-2-fluoro-1-nitrobenzene;6-chloro-N-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine;cyclopropylmethanamine;6-[3-(cyclopropylmethyl)-2-methylbenzimidazol-5-yl]-N-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine;1-(cyclopropylmethyl)-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (CID 158704319) is 4-bromo-2-N-(cyclopropylmethyl)benzene-1,2-diamine;6-bromo-1-(cyclopropylmethyl)-2-methylbenzimidazole;5-bromo-N-(cyclopropylmethyl)-2-nitroaniline;4-bromo-2-fluoro-1-nitrobenzene;6-chloro-N-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine;cyclopropylmethanamine;6-[3-(cyclopropylmethyl)-2-methylbenzimidazol-5-yl]-N-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine;1-(cyclopropylmethyl)-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.

What is the SMILES notation for 4-bromo-2-N-(cyclopropylmethyl)benzene-1,2-diamine;6-bromo-1-(cyclopropylmethyl)-2-methylbenzimidazole;5-bromo-N-(cyclopropylmethyl)-2-nitroaniline;4-bromo-2-fluoro-1-nitrobenzene;6-chloro-N-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine;cyclopropylmethanamine;6-[3-(cyclopropylmethyl)-2-methylbenzimidazol-5-yl]-N-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine;1-(cyclopropylmethyl)-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?

The canonical SMILES for 4-bromo-2-N-(cyclopropylmethyl)benzene-1,2-diamine;6-bromo-1-(cyclopropylmethyl)-2-methylbenzimidazole;5-bromo-N-(cyclopropylmethyl)-2-nitroaniline;4-bromo-2-fluoro-1-nitrobenzene;6-chloro-N-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine;cyclopropylmethanamine;6-[3-(cyclopropylmethyl)-2-methylbenzimidazol-5-yl]-N-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine;1-(cyclopropylmethyl)-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is CC1=NN=C(c2ccc(Nc3cc(-c4ccc5nc(C)n(CC6CC6)c5c4)nc(N4CCOCC4)n3)cc2)C1.CC1=NN=C(c2ccc(Nc3cc(Cl)nc(N4CCOCC4)n3)cc2)C1.Cc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2n1CC1CC1.Cc1nc2ccc(Br)cc2n1CC1CC1.NCC1CC1.Nc1ccc(Br)cc1NCC1CC1.O=[N+]([O-])c1ccc(Br)cc1F.O=[N+]([O-])c1ccc(Br)cc1NCC1CC1.

What is the InChIKey of 4-bromo-2-N-(cyclopropylmethyl)benzene-1,2-diamine;6-bromo-1-(cyclopropylmethyl)-2-methylbenzimidazole;5-bromo-N-(cyclopropylmethyl)-2-nitroaniline;4-bromo-2-fluoro-1-nitrobenzene;6-chloro-N-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine;cyclopropylmethanamine;6-[3-(cyclopropylmethyl)-2-methylbenzimidazol-5-yl]-N-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine;1-(cyclopropylmethyl)-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?

The InChIKey is IHXSRHCTLNEOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O.C18H25BN2O2.C18H19ClN6O.C12H13BrN2.C10H11BrN2O2.C10H13BrN2.C6H3BrFNO2.C4H9N/c1-19-15-27(36-35-19)22-5-8-24(9-6-22)32-29-17-26(33-30(34-29)37-11-13-39-14-12-37)23-7-10-25-28(16-23)38(20(2)31-25)18-21-3-4-21;1-12-20-15-9-8-14(10-16(15)21(12)11-13-6-7-13)19-22-17(2,3)18(4,5)23-19;1-12-10-15(24-23-12)13-2-4-14(5-3-13)20-17-11-16(19)21-18(22-17)25-6-8-26-9-7-25;1-8-14-11-5-4-10(13)6-12(11)15(8)7-9-2-3-9;11-8-3-4-10(13(14)15)9(5-8)12-6-7-1-2-7;11-8-3-4-9(12)10(5-8)13-6-7-1-2-7;7-4-1-2-6(9(10)11)5(8)3-4;5-3-4-1-2-4/h5-10,16-17,21H,3-4,11-15,18H2,1-2H3,(H,32,33,34);8-10,13H,6-7,11H2,1-5H3;2-5,11H,6-10H2,1H3,(H,20,21,22);4-6,9H,2-3,7H2,1H3;3-5,7,12H,1-2,6H2;3-5,7,13H,1-2,6,12H2;1-3H;4H,1-3,5H2.

What are the key properties of 4-bromo-2-N-(cyclopropylmethyl)benzene-1,2-diamine;6-bromo-1-(cyclopropylmethyl)-2-methylbenzimidazole;5-bromo-N-(cyclopropylmethyl)-2-nitroaniline;4-bromo-2-fluoro-1-nitrobenzene;6-chloro-N-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine;cyclopropylmethanamine;6-[3-(cyclopropylmethyl)-2-methylbenzimidazol-5-yl]-N-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine;1-(cyclopropylmethyl)-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?

4-bromo-2-N-(cyclopropylmethyl)benzene-1,2-diamine;6-bromo-1-(cyclopropylmethyl)-2-methylbenzimidazole;5-bromo-N-(cyclopropylmethyl)-2-nitroaniline;4-bromo-2-fluoro-1-nitrobenzene;6-chloro-N-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine;cyclopropylmethanamine;6-[3-(cyclopropylmethyl)-2-methylbenzimidazol-5-yl]-N-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine;1-(cyclopropylmethyl)-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole has a molecular weight of 2272.23 g/mol, XLogP of 24.09, 25 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-N-(cyclopropylmethyl)benzene-1,2-diamine;6-bromo-1-(cyclopropylmethyl)-2-methylbenzimidazole;5-bromo-N-(cyclopropylmethyl)-2-nitroaniline;4-bromo-2-fluoro-1-nitrobenzene;6-chloro-N-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine;cyclopropylmethanamine;6-[3-(cyclopropylmethyl)-2-methylbenzimidazol-5-yl]-N-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine;1-(cyclopropylmethyl)-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is sourced from PubChem (CID 158704319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).