methyl 2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl 2-methylsulfonyl-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate

C42H47F3N10O11S2 — CID 158274948

About methyl 2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl 2-methylsulfonyl-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate

methyl 2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl 2-methylsulfonyl-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate (PubChem CID 158274948) has the molecular formula C42H47F3N10O11S2 and a molecular weight of 989.02 g/mol. Its IUPAC name is methyl 2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl 2-methylsulfonyl-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl 2-methylsulfonyl-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate
• PubChem CID: 158274948
• Molecular Formula: C42H47F3N10O11S2
• Molecular Weight: 989.02 g/mol
• Exact Mass: 988.28
• IUPAC Name: methyl 2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl 2-methylsulfonyl-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate
• SMILES: COC(=O)c1cc([N+](=O)[O-])c(N2CCN(c3nccc(C(F)(F)F)n3)[C@H](C(C)C)C2=O)cc1S(C)(=O)=O.COC(=O)c1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1nccc(C)n1)C3C(C)C
• InChI: InChI=1S/C21H22F3N5O7S.C21H25N5O4S/c1-11(2)17-18(30)27(7-8-28(17)20-25-6-5-16(26-20)21(22,23)24)13-10-15(37(4,34)35)12(19(31)36-3)9-14(13)29(32)33;1-12(2)18-19-24-15-10-14(20(27)30-4)17(31(5,28)29)11-16(15)25(19)8-9-26(18)21-22-7-6-13(3)23-21/h5-6,9-11,17H,7-8H2,1-4H3;6-7,10-12,18H,8-9H2,1-5H3/t17-;/m1./s1
• InChIKey: GJMMMBKSIBJVSK-UNTBIKODSA-N
• XLogP: 5.01
• TPSA: 260.19 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.02
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl 2-methylsulfonyl-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate?

The IUPAC name of methyl 2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl 2-methylsulfonyl-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate (CID 158274948) is methyl 2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl 2-methylsulfonyl-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate.

What is the SMILES notation for methyl 2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl 2-methylsulfonyl-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate?

The canonical SMILES for methyl 2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl 2-methylsulfonyl-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate is COC(=O)c1cc([N+](=O)[O-])c(N2CCN(c3nccc(C(F)(F)F)n3)[C@H](C(C)C)C2=O)cc1S(C)(=O)=O.COC(=O)c1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1nccc(C)n1)C3C(C)C.

What is the InChIKey of methyl 2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl 2-methylsulfonyl-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate?

The InChIKey is GJMMMBKSIBJVSK-UNTBIKODSA-N. The full InChI is InChI=1S/C21H22F3N5O7S.C21H25N5O4S/c1-11(2)17-18(30)27(7-8-28(17)20-25-6-5-16(26-20)21(22,23)24)13-10-15(37(4,34)35)12(19(31)36-3)9-14(13)29(32)33;1-12(2)18-19-24-15-10-14(20(27)30-4)17(31(5,28)29)11-16(15)25(19)8-9-26(18)21-22-7-6-13(3)23-21/h5-6,9-11,17H,7-8H2,1-4H3;6-7,10-12,18H,8-9H2,1-5H3/t17-;/m1./s1.

What are the key properties of methyl 2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl 2-methylsulfonyl-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate?

methyl 2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl 2-methylsulfonyl-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate has a molecular weight of 989.02 g/mol, XLogP of 5.01, 10 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl 2-methylsulfonyl-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate is sourced from PubChem (CID 158274948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).