2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol;ethane;2-[2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methyl (1R)-2-[5-(2-hydroxypropan-2-yl)-4-methylpyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate

C73H97ClF3N15O14S3 — CID 159282512

About 2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol;ethane;2-[2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methyl (1R)-2-[5-(2-hydroxypropan-2-yl)-4-methylpyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate

2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol;ethane;2-[2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methyl (1R)-2-[5-(2-hydroxypropan-2-yl)-4-methylpyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate (PubChem CID 159282512) has the molecular formula C73H97ClF3N15O14S3 and a molecular weight of 1597.32 g/mol. Its IUPAC name is 2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol;ethane;2-[2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methyl (1R)-2-[5-(2-hydroxypropan-2-yl)-4-methylpyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate.

Molecular Properties

• Compound Name: 2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol;ethane;2-[2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methyl (1R)-2-[5-(2-hydroxypropan-2-yl)-4-methylpyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate
• PubChem CID: 159282512
• Molecular Formula: C73H97ClF3N15O14S3
• Molecular Weight: 1597.32 g/mol
• Exact Mass: 1595.61
• IUPAC Name: 2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol;ethane;2-[2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methyl (1R)-2-[5-(2-hydroxypropan-2-yl)-4-methylpyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate
• SMILES: CC.CC(C)(O)c1cnc(Cl)nc1C(F)(F)F.COC(=O)c1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(C)(C)O)c(C)n1)[C@@H]3C(C)C.COC(=O)c1cc2nc3n(c2cc1S(C)(=O)=O)CCN[C@@H]3C(C)C.Cc1nc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)C2C(C)C)ncc1C(C)(C)O
• InChI: InChI=1S/C24H31N5O5S.C23H31N5O4S.C16H21N3O4S.C8H8ClF3N2O.C2H6/c1-13(2)20-21-27-17-10-15(22(30)34-6)19(35(7,32)33)11-18(17)28(21)8-9-29(20)23-25-12-16(14(3)26-23)24(4,5)31;1-13(2)20-21-26-17-9-15(12-29)19(33(6,31)32)10-18(17)27(21)7-8-28(20)22-24-11-16(14(3)25-22)23(4,5)30;1-9(2)14-15-18-11-7-10(16(20)23-3)13(24(4,21)22)8-12(11)19(15)6-5-17-14;1-7(2,15)4-3-13-6(9)14-5(4)8(10,11)12;1-2/h10-13,20,31H,8-9H2,1-7H3;9-11,13,20,29-30H,7-8,12H2,1-6H3;7-9,14,17H,5-6H2,1-4H3;3,15H,1-2H3;1-2H3/t20-;;14-;;/m1.1../s1
• InChIKey: KZCGMJXSJWIWFR-OMORFVFTSA-N
• XLogP: 10.17
• TPSA: 385.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 14
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1597.32
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol;ethane;2-[2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methyl (1R)-2-[5-(2-hydroxypropan-2-yl)-4-methylpyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate?

The IUPAC name of 2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol;ethane;2-[2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methyl (1R)-2-[5-(2-hydroxypropan-2-yl)-4-methylpyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate (CID 159282512) is 2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol;ethane;2-[2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methyl (1R)-2-[5-(2-hydroxypropan-2-yl)-4-methylpyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate.

What is the SMILES notation for 2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol;ethane;2-[2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methyl (1R)-2-[5-(2-hydroxypropan-2-yl)-4-methylpyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate?

The canonical SMILES for 2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol;ethane;2-[2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methyl (1R)-2-[5-(2-hydroxypropan-2-yl)-4-methylpyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate is CC.CC(C)(O)c1cnc(Cl)nc1C(F)(F)F.COC(=O)c1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(C)(C)O)c(C)n1)[C@@H]3C(C)C.COC(=O)c1cc2nc3n(c2cc1S(C)(=O)=O)CCN[C@@H]3C(C)C.Cc1nc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)C2C(C)C)ncc1C(C)(C)O.

What is the InChIKey of 2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol;ethane;2-[2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methyl (1R)-2-[5-(2-hydroxypropan-2-yl)-4-methylpyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate?

The InChIKey is KZCGMJXSJWIWFR-OMORFVFTSA-N. The full InChI is InChI=1S/C24H31N5O5S.C23H31N5O4S.C16H21N3O4S.C8H8ClF3N2O.C2H6/c1-13(2)20-21-27-17-10-15(22(30)34-6)19(35(7,32)33)11-18(17)28(21)8-9-29(20)23-25-12-16(14(3)26-23)24(4,5)31;1-13(2)20-21-26-17-9-15(12-29)19(33(6,31)32)10-18(17)27(21)7-8-28(20)22-24-11-16(14(3)25-22)23(4,5)30;1-9(2)14-15-18-11-7-10(16(20)23-3)13(24(4,21)22)8-12(11)19(15)6-5-17-14;1-7(2,15)4-3-13-6(9)14-5(4)8(10,11)12;1-2/h10-13,20,31H,8-9H2,1-7H3;9-11,13,20,29-30H,7-8,12H2,1-6H3;7-9,14,17H,5-6H2,1-4H3;3,15H,1-2H3;1-2H3/t20-;;14-;;/m1.1../s1.

What are the key properties of 2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol;ethane;2-[2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methyl (1R)-2-[5-(2-hydroxypropan-2-yl)-4-methylpyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate?

2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol;ethane;2-[2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methyl (1R)-2-[5-(2-hydroxypropan-2-yl)-4-methylpyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate has a molecular weight of 1597.32 g/mol, XLogP of 10.17, 14 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol;ethane;2-[2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methyl (1R)-2-[5-(2-hydroxypropan-2-yl)-4-methylpyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate is sourced from PubChem (CID 159282512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).