5-bromo-2-chloro-4-(trifluoromethyl)pyrimidine;(1R)-2-(3,4-dimethylphenyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylic acid;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-(3,4-dimethylphenyl)-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

C96H117B3Br2ClF3N14O15S2 — CID 162139288

About 5-bromo-2-chloro-4-(trifluoromethyl)pyrimidine;(1R)-2-(3,4-dimethylphenyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylic acid;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-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylic acid;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-(3,4-dimethylphenyl)-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 162139288) has the molecular formula C96H117B3Br2ClF3N14O15S2 and a molecular weight of 2055.90 g/mol. Its IUPAC name is 5-bromo-2-chloro-4-(trifluoromethyl)pyrimidine;(1R)-2-(3,4-dimethylphenyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylic acid;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-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylic acid;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-(3,4-dimethylphenyl)-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: 162139288
• Molecular Formula: C96H117B3Br2ClF3N14O15S2
• Molecular Weight: 2055.90 g/mol
• Exact Mass: 2052.66
• IUPAC Name: 5-bromo-2-chloro-4-(trifluoromethyl)pyrimidine;(1R)-2-(3,4-dimethylphenyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylic acid;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-(3,4-dimethylphenyl)-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: CB1OB(C)OB(C)O1.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(c1ccc(C)c(C)c1)[C@@H]3C(C)C.Cc1ccc(N2CCn3c(nc4cc(C(=O)O)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)cc1C.FC(F)(F)c1nc(Cl)ncc1Br
• InChI: InChI=1S/C24H28BrN3O2.C24H29N3O4S.C23H27N3O4S.C17H23N3O2.C5HBrClF3N2.C3H9B3O3/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;1-14(2)22-23-25-19-12-18(24(28)31-5)21(32(6,29)30)13-20(19)27(23)10-9-26(22)17-8-7-15(3)16(4)11-17;1-13(2)21-22-24-18-11-17(23(27)28)20(31(5,29)30)12-19(18)26(22)9-8-25(21)16-7-6-14(3)15(4)10-16;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/h7-8,11-14,22H,6,9-10H2,1-5H3;7-8,11-14,22H,9-10H2,1-6H3;6-7,10-13,21H,8-9H2,1-5H3,(H,27,28);8-10,15,18H,5-7H2,1-4H3;1H;1-3H3/t2*22-;21-;15-;;/m1111../s1
• InChIKey: ZJSCYHLJHMRMKI-XLVCPYFOSA-N
• XLogP: 19.71
• TPSA: 330.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 15
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2055.90
LogP ≤ 5	19.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-(3,4-dimethylphenyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylic acid;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-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylic acid;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-(3,4-dimethylphenyl)-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 162139288) is 5-bromo-2-chloro-4-(trifluoromethyl)pyrimidine;(1R)-2-(3,4-dimethylphenyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylic acid;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-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylic acid;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-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylic acid;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-(3,4-dimethylphenyl)-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 CB1OB(C)OB(C)O1.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(c1ccc(C)c(C)c1)[C@@H]3C(C)C.Cc1ccc(N2CCn3c(nc4cc(C(=O)O)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)cc1C.FC(F)(F)c1nc(Cl)ncc1Br.

What is the InChIKey of 5-bromo-2-chloro-4-(trifluoromethyl)pyrimidine;(1R)-2-(3,4-dimethylphenyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylic acid;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-(3,4-dimethylphenyl)-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 ZJSCYHLJHMRMKI-XLVCPYFOSA-N. The full InChI is InChI=1S/C24H28BrN3O2.C24H29N3O4S.C23H27N3O4S.C17H23N3O2.C5HBrClF3N2.C3H9B3O3/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;1-14(2)22-23-25-19-12-18(24(28)31-5)21(32(6,29)30)13-20(19)27(23)10-9-26(22)17-8-7-15(3)16(4)11-17;1-13(2)21-22-24-18-11-17(23(27)28)20(31(5,29)30)12-19(18)26(22)9-8-25(21)16-7-6-14(3)15(4)10-16;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/h7-8,11-14,22H,6,9-10H2,1-5H3;7-8,11-14,22H,9-10H2,1-6H3;6-7,10-13,21H,8-9H2,1-5H3,(H,27,28);8-10,15,18H,5-7H2,1-4H3;1H;1-3H3/t2*22-;21-;15-;;/m1111../s1.

What are the key properties of 5-bromo-2-chloro-4-(trifluoromethyl)pyrimidine;(1R)-2-(3,4-dimethylphenyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylic acid;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-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylic acid;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-(3,4-dimethylphenyl)-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 2055.90 g/mol, XLogP of 19.71, 15 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-chloro-4-(trifluoromethyl)pyrimidine;(1R)-2-(3,4-dimethylphenyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylic acid;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-(3,4-dimethylphenyl)-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 162139288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).