ethyl 2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate

C22H24F3N5O4S — CID 71735988

About ethyl 2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate

ethyl 2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 71735988) has the molecular formula C22H24F3N5O4S and a molecular weight of 511.53 g/mol. Its IUPAC name is ethyl 2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
• PubChem CID: 71735988
• Molecular Formula: C22H24F3N5O4S
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.15
• IUPAC Name: ethyl 2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(N2CCn3c(nc4ccc(S(C)(=O)=O)cc43)C2C(C)C)nc1C(F)(F)F
• InChI: InChI=1S/C22H24F3N5O4S/c1-5-34-20(31)14-11-26-21(28-18(14)22(23,24)25)30-9-8-29-16-10-13(35(4,32)33)6-7-15(16)27-19(29)17(30)12(2)3/h6-7,10-12,17H,5,8-9H2,1-4H3
• InChIKey: VWVWWPZPLJBDBN-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 107.28 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 71735988) is ethyl 2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CCn3c(nc4ccc(S(C)(=O)=O)cc43)C2C(C)C)nc1C(F)(F)F.

What is the InChIKey of ethyl 2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate?

The InChIKey is VWVWWPZPLJBDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O4S/c1-5-34-20(31)14-11-26-21(28-18(14)22(23,24)25)30-9-8-29-16-10-13(35(4,32)33)6-7-15(16)27-19(29)17(30)12(2)3/h6-7,10-12,17H,5,8-9H2,1-4H3.

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

ethyl 2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 511.53 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 71735988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).