ethyl 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate;bis(1-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]butan-1-ol);[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]methanol;1-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol;1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol

C144H196N30O19S6 — CID 157404217

About ethyl 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate;bis(1-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]butan-1-ol);[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]methanol;1-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol;1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol

ethyl 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate;bis(1-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]butan-1-ol);[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]methanol;1-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol;1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol (PubChem CID 157404217) has the molecular formula C144H196N30O19S6 and a molecular weight of 2843.74 g/mol. Its IUPAC name is ethyl 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate;bis(1-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]butan-1-ol);[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]methanol;1-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol;1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol.

Molecular Properties

• Compound Name: ethyl 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate;bis(1-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]butan-1-ol);[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]methanol;1-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol;1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol
• PubChem CID: 157404217
• Molecular Formula: C144H196N30O19S6
• Molecular Weight: 2843.74 g/mol
• Exact Mass: 2841.36
• IUPAC Name: ethyl 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate;bis(1-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]butan-1-ol);[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]methanol;1-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol;1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol
• SMILES: CCCC(O)c1cnc(N2CCn3c(nc4cc(CC)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C.CCCC(O)c1cnc(N2CCn3c(nc4cc(CC)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C.CCOC(=O)c1cnc(N2CCn3c(nc4cc(CC)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(O)CC)c(C)n1)[C@@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(O)CC)c(C)n1)[C@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(CO)c(C)n1)[C@@H]3C(C)C
• InChI: InChI=1S/2C25H35N5O3S.C24H31N5O4S.2C24H33N5O3S.C22H29N5O3S/c2*1-7-9-21(31)18-14-26-25(27-16(18)5)30-11-10-29-20-13-22(34(6,32)33)17(8-2)12-19(20)28-24(29)23(30)15(3)4;1-7-16-11-18-19(12-20(16)34(6,31)32)28-9-10-29(21(14(3)4)22(28)27-18)24-25-13-17(15(5)26-24)23(30)33-8-2;2*1-7-16-11-18-19(12-21(16)33(6,31)32)28-9-10-29(22(14(3)4)23(28)27-18)24-25-13-17(15(5)26-24)20(30)8-2;1-6-15-9-17-18(10-19(15)31(5,29)30)26-7-8-27(20(13(2)3)21(26)25-17)22-23-11-16(12-28)14(4)24-22/h2*12-15,21,23,31H,7-11H2,1-6H3;11-14,21H,7-10H2,1-6H3;2*11-14,20,22,30H,7-10H2,1-6H3;9-11,13,20,28H,6-8,12H2,1-5H3/t2*21?,23-;21-;2*20?,22-;20-/m111101/s1
• InChIKey: BNNLNJRWGLDNRI-YFYRPDHCSA-N
• XLogP: 22.13
• TPSA: 613.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 49
• Rotatable Bonds: 37
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2843.74
LogP ≤ 5	22.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	49

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate;bis(1-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]butan-1-ol);[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]methanol;1-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol;1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol?

The IUPAC name of ethyl 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate;bis(1-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]butan-1-ol);[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]methanol;1-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol;1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol (CID 157404217) is ethyl 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate;bis(1-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]butan-1-ol);[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]methanol;1-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol;1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol.

What is the SMILES notation for ethyl 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate;bis(1-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]butan-1-ol);[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]methanol;1-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol;1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol?

The canonical SMILES for ethyl 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate;bis(1-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]butan-1-ol);[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]methanol;1-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol;1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol is CCCC(O)c1cnc(N2CCn3c(nc4cc(CC)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C.CCCC(O)c1cnc(N2CCn3c(nc4cc(CC)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C.CCOC(=O)c1cnc(N2CCn3c(nc4cc(CC)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(O)CC)c(C)n1)[C@@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(O)CC)c(C)n1)[C@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(CO)c(C)n1)[C@@H]3C(C)C.

What is the InChIKey of ethyl 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate;bis(1-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]butan-1-ol);[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]methanol;1-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol;1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol?

The InChIKey is BNNLNJRWGLDNRI-YFYRPDHCSA-N. The full InChI is InChI=1S/2C25H35N5O3S.C24H31N5O4S.2C24H33N5O3S.C22H29N5O3S/c2*1-7-9-21(31)18-14-26-25(27-16(18)5)30-11-10-29-20-13-22(34(6,32)33)17(8-2)12-19(20)28-24(29)23(30)15(3)4;1-7-16-11-18-19(12-20(16)34(6,31)32)28-9-10-29(21(14(3)4)22(28)27-18)24-25-13-17(15(5)26-24)23(30)33-8-2;2*1-7-16-11-18-19(12-21(16)33(6,31)32)28-9-10-29(22(14(3)4)23(28)27-18)24-25-13-17(15(5)26-24)20(30)8-2;1-6-15-9-17-18(10-19(15)31(5,29)30)26-7-8-27(20(13(2)3)21(26)25-17)22-23-11-16(12-28)14(4)24-22/h2*12-15,21,23,31H,7-11H2,1-6H3;11-14,21H,7-10H2,1-6H3;2*11-14,20,22,30H,7-10H2,1-6H3;9-11,13,20,28H,6-8,12H2,1-5H3/t2*21?,23-;21-;2*20?,22-;20-/m111101/s1.

What are the key properties of ethyl 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate;bis(1-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]butan-1-ol);[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]methanol;1-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol;1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol?

ethyl 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate;bis(1-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]butan-1-ol);[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]methanol;1-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol;1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol has a molecular weight of 2843.74 g/mol, XLogP of 22.13, 37 rotatable bonds, 5 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate;bis(1-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]butan-1-ol);[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]methanol;1-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol;1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol is sourced from PubChem (CID 157404217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).