N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxamide;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxylate;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxylic acid

C69H85N21O9 — CID 158275147

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxamide;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxylate;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxylic acid

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxamide;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxylate;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxylic acid (PubChem CID 158275147) has the molecular formula C69H85N21O9 and a molecular weight of 1352.58 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxamide;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxylate;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxamide;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxylate;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxylic acid
• PubChem CID: 158275147
• Molecular Formula: C69H85N21O9
• Molecular Weight: 1352.58 g/mol
• Exact Mass: 1351.68
• IUPAC Name: N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxamide;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxylate;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxylic acid
• SMILES: CCOC(=O)C1CCN(C)C1c1cc(C)nc(-n2ccnc2)n1.CCOC(=O)C1CCNC1c1cc(C)nc(-n2ccnc2)n1.Cc1cc(C2C(C(=O)NCCc3ccc4c(c3)OCCO4)CCN2C)nc(-n2ccnc2)n1.Cc1cc(C2C(C(=O)O)CCN2C)nc(-n2ccnc2)n1
• InChI: InChI=1S/C24H28N6O3.C16H21N5O2.C15H19N5O2.C14H17N5O2/c1-16-13-19(28-24(27-16)30-10-8-25-15-30)22-18(6-9-29(22)2)23(31)26-7-5-17-3-4-20-21(14-17)33-12-11-32-20;1-4-23-15(22)12-5-7-20(3)14(12)13-9-11(2)18-16(19-13)21-8-6-17-10-21;1-3-22-14(21)11-4-5-17-13(11)12-8-10(2)18-15(19-12)20-7-6-16-9-20;1-9-7-11(12-10(13(20)21)3-5-18(12)2)17-14(16-9)19-6-4-15-8-19/h3-4,8,10,13-15,18,22H,5-7,9,11-12H2,1-2H3,(H,26,31);6,8-10,12,14H,4-5,7H2,1-3H3;6-9,11,13,17H,3-5H2,1-2H3;4,6-8,10,12H,3,5H2,1-2H3,(H,20,21)
• InChIKey: GJNBTVIAYFCLJK-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 333.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 17
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1352.58
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxamide;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxylate;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxylic acid?

The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxamide;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxylate;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxylic acid (CID 158275147) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxamide;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxylate;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxylic acid.

What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxamide;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxylate;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxylic acid?

The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxamide;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxylate;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxylic acid is CCOC(=O)C1CCN(C)C1c1cc(C)nc(-n2ccnc2)n1.CCOC(=O)C1CCNC1c1cc(C)nc(-n2ccnc2)n1.Cc1cc(C2C(C(=O)NCCc3ccc4c(c3)OCCO4)CCN2C)nc(-n2ccnc2)n1.Cc1cc(C2C(C(=O)O)CCN2C)nc(-n2ccnc2)n1.

What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxamide;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxylate;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxylic acid?

The InChIKey is GJNBTVIAYFCLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3.C16H21N5O2.C15H19N5O2.C14H17N5O2/c1-16-13-19(28-24(27-16)30-10-8-25-15-30)22-18(6-9-29(22)2)23(31)26-7-5-17-3-4-20-21(14-17)33-12-11-32-20;1-4-23-15(22)12-5-7-20(3)14(12)13-9-11(2)18-16(19-13)21-8-6-17-10-21;1-3-22-14(21)11-4-5-17-13(11)12-8-10(2)18-15(19-12)20-7-6-16-9-20;1-9-7-11(12-10(13(20)21)3-5-18(12)2)17-14(16-9)19-6-4-15-8-19/h3-4,8,10,13-15,18,22H,5-7,9,11-12H2,1-2H3,(H,26,31);6,8-10,12,14H,4-5,7H2,1-3H3;6-9,11,13,17H,3-5H2,1-2H3;4,6-8,10,12H,3,5H2,1-2H3,(H,20,21).

What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxamide;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxylate;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxylic acid?

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxamide;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxylate;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxylic acid has a molecular weight of 1352.58 g/mol, XLogP of 5.85, 17 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxamide;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxylate;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 158275147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).