5-bromo-2-chloro-4-(trifluoromethyl)pyrimidine;[(1R)-2-(4,5-dimethylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol;ethane;methane;methyl (1R)-2-(4-bromo-3-methylphenyl)-7-ethyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-2-(4,5-dimethylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-ethyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane

C96H129B3Br2ClF3N18O14S2 — CID 161155651

About 5-bromo-2-chloro-4-(trifluoromethyl)pyrimidine;[(1R)-2-(4,5-dimethylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol;ethane;methane;methyl (1R)-2-(4-bromo-3-methylphenyl)-7-ethyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-2-(4,5-dimethylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-ethyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane

5-bromo-2-chloro-4-(trifluoromethyl)pyrimidine;[(1R)-2-(4,5-dimethylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol;ethane;methane;methyl (1R)-2-(4-bromo-3-methylphenyl)-7-ethyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-2-(4,5-dimethylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-ethyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane (PubChem CID 161155651) has the molecular formula C96H129B3Br2ClF3N18O14S2 and a molecular weight of 2108.02 g/mol. Its IUPAC name is 5-bromo-2-chloro-4-(trifluoromethyl)pyrimidine;[(1R)-2-(4,5-dimethylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol;ethane;methane;methyl (1R)-2-(4-bromo-3-methylphenyl)-7-ethyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-2-(4,5-dimethylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-ethyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane.

Molecular Properties

• Compound Name: 5-bromo-2-chloro-4-(trifluoromethyl)pyrimidine;[(1R)-2-(4,5-dimethylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol;ethane;methane;methyl (1R)-2-(4-bromo-3-methylphenyl)-7-ethyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-2-(4,5-dimethylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-ethyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
• PubChem CID: 161155651
• Molecular Formula: C96H129B3Br2ClF3N18O14S2
• Molecular Weight: 2108.02 g/mol
• Exact Mass: 2104.77
• IUPAC Name: 5-bromo-2-chloro-4-(trifluoromethyl)pyrimidine;[(1R)-2-(4,5-dimethylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol;ethane;methane;methyl (1R)-2-(4-bromo-3-methylphenyl)-7-ethyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-2-(4,5-dimethylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-ethyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
• SMILES: C.C.CB1OB(C)OB(C)O1.CC.CCc1cc2c(cc1C(=O)OC)nc1n2CCN(c2ccc(Br)c(C)c2)[C@@H]1C(C)C.CCc1cc2c(cc1C(=O)OC)nc1n2CCN[C@@H]1C(C)C.COC(=O)c1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C)c(C)n1)[C@@H]3C(C)C.Cc1cnc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C.FC(F)(F)c1nc(Cl)ncc1Br
• InChI: InChI=1S/C24H28BrN3O2.C22H27N5O4S.C21H27N5O3S.C17H23N3O2.C5HBrClF3N2.C3H9B3O3.C2H6.2CH4/c1-6-16-12-21-20(13-18(16)24(29)30-5)26-23-22(14(2)3)27(9-10-28(21)23)17-7-8-19(25)15(4)11-17;1-12(2)19-20-25-16-9-15(21(28)31-5)18(32(6,29)30)10-17(16)26(20)7-8-27(19)22-23-11-13(3)14(4)24-22;1-12(2)19-20-24-16-8-15(11-27)18(30(5,28)29)9-17(16)25(20)6-7-26(19)21-22-10-13(3)14(4)23-21;1-5-11-8-14-13(9-12(11)17(21)22-4)19-16-15(10(2)3)18-6-7-20(14)16;6-2-1-11-4(7)12-3(2)5(8,9)10;1-4-7-5(2)9-6(3)8-4;1-2;;/h7-8,11-14,22H,6,9-10H2,1-5H3;9-12,19H,7-8H2,1-6H3;8-10,12,19,27H,6-7,11H2,1-5H3;8-10,15,18H,5-7H2,1-4H3;1H;1-3H3;1-2H3;2*1H4/t22-;2*19-;15-;;;;;/m1111...../s1
• InChIKey: UPGITSXABSPNJD-HFEBCXFYSA-N
• XLogP: 19.38
• TPSA: 365.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 15
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2108.02
LogP ≤ 5	19.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-4-(trifluoromethyl)pyrimidine;[(1R)-2-(4,5-dimethylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol;ethane;methane;methyl (1R)-2-(4-bromo-3-methylphenyl)-7-ethyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-2-(4,5-dimethylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-ethyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?

The IUPAC name of 5-bromo-2-chloro-4-(trifluoromethyl)pyrimidine;[(1R)-2-(4,5-dimethylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol;ethane;methane;methyl (1R)-2-(4-bromo-3-methylphenyl)-7-ethyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-2-(4,5-dimethylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-ethyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane (CID 161155651) is 5-bromo-2-chloro-4-(trifluoromethyl)pyrimidine;[(1R)-2-(4,5-dimethylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol;ethane;methane;methyl (1R)-2-(4-bromo-3-methylphenyl)-7-ethyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-2-(4,5-dimethylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-ethyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane.

What is the SMILES notation for 5-bromo-2-chloro-4-(trifluoromethyl)pyrimidine;[(1R)-2-(4,5-dimethylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol;ethane;methane;methyl (1R)-2-(4-bromo-3-methylphenyl)-7-ethyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-2-(4,5-dimethylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-ethyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?

The canonical SMILES for 5-bromo-2-chloro-4-(trifluoromethyl)pyrimidine;[(1R)-2-(4,5-dimethylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol;ethane;methane;methyl (1R)-2-(4-bromo-3-methylphenyl)-7-ethyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-2-(4,5-dimethylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-ethyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane is C.C.CB1OB(C)OB(C)O1.CC.CCc1cc2c(cc1C(=O)OC)nc1n2CCN(c2ccc(Br)c(C)c2)[C@@H]1C(C)C.CCc1cc2c(cc1C(=O)OC)nc1n2CCN[C@@H]1C(C)C.COC(=O)c1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C)c(C)n1)[C@@H]3C(C)C.Cc1cnc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C.FC(F)(F)c1nc(Cl)ncc1Br.

What is the InChIKey of 5-bromo-2-chloro-4-(trifluoromethyl)pyrimidine;[(1R)-2-(4,5-dimethylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol;ethane;methane;methyl (1R)-2-(4-bromo-3-methylphenyl)-7-ethyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-2-(4,5-dimethylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-ethyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?

The InChIKey is UPGITSXABSPNJD-HFEBCXFYSA-N. The full InChI is InChI=1S/C24H28BrN3O2.C22H27N5O4S.C21H27N5O3S.C17H23N3O2.C5HBrClF3N2.C3H9B3O3.C2H6.2CH4/c1-6-16-12-21-20(13-18(16)24(29)30-5)26-23-22(14(2)3)27(9-10-28(21)23)17-7-8-19(25)15(4)11-17;1-12(2)19-20-25-16-9-15(21(28)31-5)18(32(6,29)30)10-17(16)26(20)7-8-27(19)22-23-11-13(3)14(4)24-22;1-12(2)19-20-24-16-8-15(11-27)18(30(5,28)29)9-17(16)25(20)6-7-26(19)21-22-10-13(3)14(4)23-21;1-5-11-8-14-13(9-12(11)17(21)22-4)19-16-15(10(2)3)18-6-7-20(14)16;6-2-1-11-4(7)12-3(2)5(8,9)10;1-4-7-5(2)9-6(3)8-4;1-2;;/h7-8,11-14,22H,6,9-10H2,1-5H3;9-12,19H,7-8H2,1-6H3;8-10,12,19,27H,6-7,11H2,1-5H3;8-10,15,18H,5-7H2,1-4H3;1H;1-3H3;1-2H3;2*1H4/t22-;2*19-;15-;;;;;/m1111...../s1.

What are the key properties of 5-bromo-2-chloro-4-(trifluoromethyl)pyrimidine;[(1R)-2-(4,5-dimethylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol;ethane;methane;methyl (1R)-2-(4-bromo-3-methylphenyl)-7-ethyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-2-(4,5-dimethylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-ethyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?

5-bromo-2-chloro-4-(trifluoromethyl)pyrimidine;[(1R)-2-(4,5-dimethylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol;ethane;methane;methyl (1R)-2-(4-bromo-3-methylphenyl)-7-ethyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-2-(4,5-dimethylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-ethyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane has a molecular weight of 2108.02 g/mol, XLogP of 19.38, 15 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-chloro-4-(trifluoromethyl)pyrimidine;[(1R)-2-(4,5-dimethylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol;ethane;methane;methyl (1R)-2-(4-bromo-3-methylphenyl)-7-ethyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-2-(4,5-dimethylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-ethyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane is sourced from PubChem (CID 161155651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).