2-[2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-1-propyl-4-(trifluoromethyl)pyrimidin-1-ium-5-yl]propan-2-ol

C22H27F3N5O3S+ — CID 123711340

About 2-[2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-1-propyl-4-(trifluoromethyl)pyrimidin-1-ium-5-yl]propan-2-ol

2-[2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-1-propyl-4-(trifluoromethyl)pyrimidin-1-ium-5-yl]propan-2-ol (PubChem CID 123711340) has the molecular formula C22H27F3N5O3S+ and a molecular weight of 498.55 g/mol. Its IUPAC name is 2-[2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-1-propyl-4-(trifluoromethyl)pyrimidin-1-ium-5-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-1-propyl-4-(trifluoromethyl)pyrimidin-1-ium-5-yl]propan-2-ol
• PubChem CID: 123711340
• Molecular Formula: C22H27F3N5O3S+
• Molecular Weight: 498.55 g/mol
• Exact Mass: 498.18
• IUPAC Name: 2-[2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-1-propyl-4-(trifluoromethyl)pyrimidin-1-ium-5-yl]propan-2-ol
• SMILES: CCC[n+]1cc(C(C)(C)O)c(C(F)(F)F)nc1N1CCn2c(nc3ccc(S(C)(=O)=O)cc32)C1
• InChI: InChI=1S/C22H27F3N5O3S/c1-5-8-28-12-15(21(2,3)31)19(22(23,24)25)27-20(28)29-9-10-30-17-11-14(34(4,32)33)6-7-16(17)26-18(30)13-29/h6-7,11-12,31H,5,8-10,13H2,1-4H3/q+1
• InChIKey: ZYYHDHXCBBFYMB-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.55
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-1-propyl-4-(trifluoromethyl)pyrimidin-1-ium-5-yl]propan-2-ol?

The IUPAC name of 2-[2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-1-propyl-4-(trifluoromethyl)pyrimidin-1-ium-5-yl]propan-2-ol (CID 123711340) is 2-[2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-1-propyl-4-(trifluoromethyl)pyrimidin-1-ium-5-yl]propan-2-ol.

What is the SMILES notation for 2-[2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-1-propyl-4-(trifluoromethyl)pyrimidin-1-ium-5-yl]propan-2-ol?

The canonical SMILES for 2-[2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-1-propyl-4-(trifluoromethyl)pyrimidin-1-ium-5-yl]propan-2-ol is CCC[n+]1cc(C(C)(C)O)c(C(F)(F)F)nc1N1CCn2c(nc3ccc(S(C)(=O)=O)cc32)C1.

What is the InChIKey of 2-[2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-1-propyl-4-(trifluoromethyl)pyrimidin-1-ium-5-yl]propan-2-ol?

The InChIKey is ZYYHDHXCBBFYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N5O3S/c1-5-8-28-12-15(21(2,3)31)19(22(23,24)25)27-20(28)29-9-10-30-17-11-14(34(4,32)33)6-7-16(17)26-18(30)13-29/h6-7,11-12,31H,5,8-10,13H2,1-4H3/q+1.

What are the key properties of 2-[2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-1-propyl-4-(trifluoromethyl)pyrimidin-1-ium-5-yl]propan-2-ol?

2-[2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-1-propyl-4-(trifluoromethyl)pyrimidin-1-ium-5-yl]propan-2-ol has a molecular weight of 498.55 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-1-propyl-4-(trifluoromethyl)pyrimidin-1-ium-5-yl]propan-2-ol is sourced from PubChem (CID 123711340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).