sodium;2,4-dichloro-5-methylpyrimidine;methane;methanol;methyl (1R)-2-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-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;[(1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol;oxido formate

C88H103Cl3F9N20NaO19S4 — CID 162035165

About sodium;2,4-dichloro-5-methylpyrimidine;methane;methanol;methyl (1R)-2-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-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;[(1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol;oxido formate

sodium;2,4-dichloro-5-methylpyrimidine;methane;methanol;methyl (1R)-2-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-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;[(1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol;oxido formate (PubChem CID 162035165) has the molecular formula C88H103Cl3F9N20NaO19S4 and a molecular weight of 2173.51 g/mol. Its IUPAC name is sodium;2,4-dichloro-5-methylpyrimidine;methane;methanol;methyl (1R)-2-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-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;[(1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol;oxido formate.

Molecular Properties

• Compound Name: sodium;2,4-dichloro-5-methylpyrimidine;methane;methanol;methyl (1R)-2-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-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;[(1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol;oxido formate
• PubChem CID: 162035165
• Molecular Formula: C88H103Cl3F9N20NaO19S4
• Molecular Weight: 2173.51 g/mol
• Exact Mass: 2170.54
• IUPAC Name: sodium;2,4-dichloro-5-methylpyrimidine;methane;methanol;methyl (1R)-2-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-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;[(1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol;oxido formate
• SMILES: C.CO.COC(=O)c1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(F)(F)F)c(C)n1)[C@@H]3C(C)C.COC(=O)c1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(F)(F)F)c(Cl)n1)[C@@H]3C(C)C.COC(=O)c1cc2nc3n(c2cc1S(C)(=O)=O)CCN[C@@H]3C(C)C.Cc1cnc(Cl)nc1Cl.Cc1nc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)ncc1C(F)(F)F.O=CO[O-].[Na+]
• InChI: InChI=1S/C22H24F3N5O4S.C21H21ClF3N5O4S.C21H24F3N5O3S.C16H21N3O4S.C5H4Cl2N2.CH2O3.CH4O.CH4.Na/c1-11(2)18-19-28-15-8-13(20(31)34-4)17(35(5,32)33)9-16(15)29(19)6-7-30(18)21-26-10-14(12(3)27-21)22(23,24)25;1-10(2)16-18-27-13-7-11(19(31)34-3)15(35(4,32)33)8-14(13)29(18)5-6-30(16)20-26-9-12(17(22)28-20)21(23,24)25;1-11(2)18-19-27-15-7-13(10-30)17(33(4,31)32)8-16(15)28(19)5-6-29(18)20-25-9-14(12(3)26-20)21(22,23)24;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;1-3-2-8-5(7)9-4(3)6;2-1-4-3;1-2;;/h8-11,18H,6-7H2,1-5H3;7-10,16H,5-6H2,1-4H3;7-9,11,18,30H,5-6,10H2,1-4H3;7-9,14,17H,5-6H2,1-4H3;2H,1H3;1,3H;2H,1H3;1H4;/q;;;;;;;;+1/p-1/t18-;16-;18-;14-;;;;;/m1111...../s1
• InChIKey: YWNYEBXAROILHO-RBVMBTGZSA-M
• XLogP: 10.04
• TPSA: 501.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 39
• Rotatable Bonds: 16
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2173.51
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2,4-dichloro-5-methylpyrimidine;methane;methanol;methyl (1R)-2-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-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;[(1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol;oxido formate?

The IUPAC name of sodium;2,4-dichloro-5-methylpyrimidine;methane;methanol;methyl (1R)-2-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-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;[(1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol;oxido formate (CID 162035165) is sodium;2,4-dichloro-5-methylpyrimidine;methane;methanol;methyl (1R)-2-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-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;[(1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol;oxido formate.

What is the SMILES notation for sodium;2,4-dichloro-5-methylpyrimidine;methane;methanol;methyl (1R)-2-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-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;[(1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol;oxido formate?

The canonical SMILES for sodium;2,4-dichloro-5-methylpyrimidine;methane;methanol;methyl (1R)-2-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-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;[(1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol;oxido formate is C.CO.COC(=O)c1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(F)(F)F)c(C)n1)[C@@H]3C(C)C.COC(=O)c1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(F)(F)F)c(Cl)n1)[C@@H]3C(C)C.COC(=O)c1cc2nc3n(c2cc1S(C)(=O)=O)CCN[C@@H]3C(C)C.Cc1cnc(Cl)nc1Cl.Cc1nc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)ncc1C(F)(F)F.O=CO[O-].[Na+].

What is the InChIKey of sodium;2,4-dichloro-5-methylpyrimidine;methane;methanol;methyl (1R)-2-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-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;[(1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol;oxido formate?

The InChIKey is YWNYEBXAROILHO-RBVMBTGZSA-M. The full InChI is InChI=1S/C22H24F3N5O4S.C21H21ClF3N5O4S.C21H24F3N5O3S.C16H21N3O4S.C5H4Cl2N2.CH2O3.CH4O.CH4.Na/c1-11(2)18-19-28-15-8-13(20(31)34-4)17(35(5,32)33)9-16(15)29(19)6-7-30(18)21-26-10-14(12(3)27-21)22(23,24)25;1-10(2)16-18-27-13-7-11(19(31)34-3)15(35(4,32)33)8-14(13)29(18)5-6-30(16)20-26-9-12(17(22)28-20)21(23,24)25;1-11(2)18-19-27-15-7-13(10-30)17(33(4,31)32)8-16(15)28(19)5-6-29(18)20-25-9-14(12(3)26-20)21(22,23)24;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;1-3-2-8-5(7)9-4(3)6;2-1-4-3;1-2;;/h8-11,18H,6-7H2,1-5H3;7-10,16H,5-6H2,1-4H3;7-9,11,18,30H,5-6,10H2,1-4H3;7-9,14,17H,5-6H2,1-4H3;2H,1H3;1,3H;2H,1H3;1H4;/q;;;;;;;;+1/p-1/t18-;16-;18-;14-;;;;;/m1111...../s1.

What are the key properties of sodium;2,4-dichloro-5-methylpyrimidine;methane;methanol;methyl (1R)-2-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-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;[(1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol;oxido formate?

sodium;2,4-dichloro-5-methylpyrimidine;methane;methanol;methyl (1R)-2-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-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;[(1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol;oxido formate has a molecular weight of 2173.51 g/mol, XLogP of 10.04, 16 rotatable bonds, 3 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2,4-dichloro-5-methylpyrimidine;methane;methanol;methyl (1R)-2-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl (1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-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;[(1R)-7-methylsulfonyl-2-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol;oxido formate is sourced from PubChem (CID 162035165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).