tert-butyl 7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]ethanone;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole

C61H75ClF3N13O10S3 — CID 160919502

About tert-butyl 7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]ethanone;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole

tert-butyl 7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]ethanone;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole (PubChem CID 160919502) has the molecular formula C61H75ClF3N13O10S3 and a molecular weight of 1339.00 g/mol. Its IUPAC name is tert-butyl 7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]ethanone;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: tert-butyl 7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]ethanone;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole
• PubChem CID: 160919502
• Molecular Formula: C61H75ClF3N13O10S3
• Molecular Weight: 1339.00 g/mol
• Exact Mass: 1337.46
• IUPAC Name: tert-butyl 7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]ethanone;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole
• SMILES: CC(=O)c1cnc(Cl)nc1C(F)(F)F.CC(=O)c1cnc(N2CCn3c(nc4ccc(S(C)(=O)=O)cc43)C2C(C)C)nc1C.CC(C)C1NCCn2c1nc1ccc(S(C)(=O)=O)cc12.CC(C)C1c2nc3ccc(S(C)(=O)=O)cc3n2CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H25N5O3S.C19H27N3O4S.C14H19N3O2S.C7H4ClF3N2O/c1-12(2)19-20-24-17-7-6-15(30(5,28)29)10-18(17)25(20)8-9-26(19)21-22-11-16(14(4)27)13(3)23-21;1-12(2)16-17-20-14-8-7-13(27(6,24)25)11-15(14)21(17)9-10-22(16)18(23)26-19(3,4)5;1-9(2)13-14-16-11-5-4-10(20(3,18)19)8-12(11)17(14)7-6-15-13;1-3(14)4-2-12-6(8)13-5(4)7(9,10)11/h6-7,10-12,19H,8-9H2,1-5H3;7-8,11-12,16H,9-10H2,1-6H3;4-5,8-9,13,15H,6-7H2,1-3H3;2H,1H3
• InChIKey: SRVOCAXKSSKMRR-UHFFFAOYSA-N
• XLogP: 10.44
• TPSA: 286.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 9
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1339.00
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]ethanone;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole?

The IUPAC name of tert-butyl 7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]ethanone;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole (CID 160919502) is tert-butyl 7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]ethanone;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole.

What is the SMILES notation for tert-butyl 7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]ethanone;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole?

The canonical SMILES for tert-butyl 7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]ethanone;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole is CC(=O)c1cnc(Cl)nc1C(F)(F)F.CC(=O)c1cnc(N2CCn3c(nc4ccc(S(C)(=O)=O)cc43)C2C(C)C)nc1C.CC(C)C1NCCn2c1nc1ccc(S(C)(=O)=O)cc12.CC(C)C1c2nc3ccc(S(C)(=O)=O)cc3n2CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]ethanone;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole?

The InChIKey is SRVOCAXKSSKMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S.C19H27N3O4S.C14H19N3O2S.C7H4ClF3N2O/c1-12(2)19-20-24-17-7-6-15(30(5,28)29)10-18(17)25(20)8-9-26(19)21-22-11-16(14(4)27)13(3)23-21;1-12(2)16-17-20-14-8-7-13(27(6,24)25)11-15(14)21(17)9-10-22(16)18(23)26-19(3,4)5;1-9(2)13-14-16-11-5-4-10(20(3,18)19)8-12(11)17(14)7-6-15-13;1-3(14)4-2-12-6(8)13-5(4)7(9,10)11/h6-7,10-12,19H,8-9H2,1-5H3;7-8,11-12,16H,9-10H2,1-6H3;4-5,8-9,13,15H,6-7H2,1-3H3;2H,1H3.

What are the key properties of tert-butyl 7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]ethanone;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole?

tert-butyl 7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]ethanone;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole has a molecular weight of 1339.00 g/mol, XLogP of 10.44, 9 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]ethanone;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole is sourced from PubChem (CID 160919502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).