bis(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole

C44H52ClF3N10O8S2 — CID 160884906

About bis(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole

bis(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole (PubChem CID 160884906) has the molecular formula C44H52ClF3N10O8S2 and a molecular weight of 1005.54 g/mol. Its IUPAC name is bis(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: bis(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole
• PubChem CID: 160884906
• Molecular Formula: C44H52ClF3N10O8S2
• Molecular Weight: 1005.54 g/mol
• Exact Mass: 1004.31
• IUPAC Name: bis(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole
• SMILES: CC(C)C1NCCn2c1nc1ccc(S(C)(=O)=O)cc12.CCc1cnc(Cl)nc1C(F)(F)F.CCc1cnc(N2CCn3c(nc4ccc(S(C)(=O)=O)cc43)C2C(C)C)nc1C.O=C=O.O=C=O
• InChI: InChI=1S/C21H27N5O2S.C14H19N3O2S.C7H6ClF3N2.2CO2/c1-6-15-12-22-21(23-14(15)4)26-10-9-25-18-11-16(29(5,27)28)7-8-17(18)24-20(25)19(26)13(2)3;1-9(2)13-14-16-11-5-4-10(20(3,18)19)8-12(11)17(14)7-6-15-13;1-2-4-3-12-6(8)13-5(4)7(9,10)11;2*2-1-3/h7-8,11-13,19H,6,9-10H2,1-5H3;4-5,8-9,13,15H,6-7H2,1-3H3;3H,2H2,1H3
• InChIKey: SNMYKSYKADZBIO-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 239.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.54
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole?

The IUPAC name of bis(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole (CID 160884906) is bis(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole.

What is the SMILES notation for bis(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole?

The canonical SMILES for bis(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole is CC(C)C1NCCn2c1nc1ccc(S(C)(=O)=O)cc12.CCc1cnc(Cl)nc1C(F)(F)F.CCc1cnc(N2CCn3c(nc4ccc(S(C)(=O)=O)cc43)C2C(C)C)nc1C.O=C=O.O=C=O.

What is the InChIKey of bis(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole?

The InChIKey is SNMYKSYKADZBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S.C14H19N3O2S.C7H6ClF3N2.2CO2/c1-6-15-12-22-21(23-14(15)4)26-10-9-25-18-11-16(29(5,27)28)7-8-17(18)24-20(25)19(26)13(2)3;1-9(2)13-14-16-11-5-4-10(20(3,18)19)8-12(11)17(14)7-6-15-13;1-2-4-3-12-6(8)13-5(4)7(9,10)11;2*2-1-3/h7-8,11-13,19H,6,9-10H2,1-5H3;4-5,8-9,13,15H,6-7H2,1-3H3;3H,2H2,1H3;;.

What are the key properties of bis(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole?

bis(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole has a molecular weight of 1005.54 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(carbon dioxide);2-chloro-5-ethyl-4-(trifluoromethyl)pyrimidine;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole is sourced from PubChem (CID 160884906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).