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;2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylic acid;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;[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]methanol

C140H186N30O20S6 — CID 157276931

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;2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylic acid;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;[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]methanol

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;2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylic acid;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;[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]methanol (PubChem CID 157276931) has the molecular formula C140H186N30O20S6 and a molecular weight of 2801.62 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;2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylic acid;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;[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]methanol.

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;2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylic acid;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;[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]methanol
• PubChem CID: 157276931
• Molecular Formula: C140H186N30O20S6
• Molecular Weight: 2801.62 g/mol
• Exact Mass: 2799.28
• 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;2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylic acid;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;[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]methanol
• 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)O)c(C)n1)[C@@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(CO)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.C22H27N5O4S.2C22H29N5O3S/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;1-6-14-9-16-17(10-18(14)32(5,30)31)26-7-8-27(19(12(2)3)20(26)25-16)22-23-11-15(21(28)29)13(4)24-22;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;9-12,19H,6-8H2,1-5H3,(H,28,29);2*9-11,13,20,28H,6-8,12H2,1-5H3/t2*21?,23-;21-;19-;2*20-/m111110/s1
• InChIKey: AZFHDOPQFUGFEA-DEFPGJEJSA-N
• XLogP: 20.43
• TPSA: 630.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 49
• Rotatable Bonds: 35
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2801.62
LogP ≤ 5	20.43
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;2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylic acid;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;[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]methanol?

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;2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylic acid;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;[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]methanol (CID 157276931) 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;2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylic acid;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;[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]methanol.

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;2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylic acid;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;[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]methanol?

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;2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylic acid;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;[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]methanol 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)O)c(C)n1)[C@@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(CO)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;2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylic acid;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;[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]methanol?

The InChIKey is AZFHDOPQFUGFEA-DEFPGJEJSA-N. The full InChI is InChI=1S/2C25H35N5O3S.C24H31N5O4S.C22H27N5O4S.2C22H29N5O3S/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;1-6-14-9-16-17(10-18(14)32(5,30)31)26-7-8-27(19(12(2)3)20(26)25-16)22-23-11-15(21(28)29)13(4)24-22;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;9-12,19H,6-8H2,1-5H3,(H,28,29);2*9-11,13,20,28H,6-8,12H2,1-5H3/t2*21?,23-;21-;19-;2*20-/m111110/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;2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylic acid;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;[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]methanol?

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;2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylic acid;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;[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]methanol has a molecular weight of 2801.62 g/mol, XLogP of 20.43, 35 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;2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylic acid;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;[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]methanol is sourced from PubChem (CID 157276931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).