N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanoate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanoic acid

C48H57N13O7 — CID 159693811

About N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanoate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanoic acid

N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanoate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanoic acid (PubChem CID 159693811) has the molecular formula C48H57N13O7 and a molecular weight of 928.07 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanoate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanoic acid.

Molecular Properties

• Compound Name: N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanoate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanoic acid
• PubChem CID: 159693811
• Molecular Formula: C48H57N13O7
• Molecular Weight: 928.07 g/mol
• Exact Mass: 927.45
• IUPAC Name: N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanoate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanoic acid
• SMILES: CCOC(=O)C(C)(C)c1cc(C)nc(-n2ccnc2)n1.Cc1cc(C(C)(C)C(=O)NCCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1.Cc1cc(C(C)(C)C(=O)O)nc(-n2ccnc2)n1
• InChI: InChI=1S/C22H25N5O3.C14H18N4O2.C12H14N4O2/c1-15-11-19(26-21(25-15)27-10-9-23-13-27)22(2,3)20(28)24-8-4-5-16-6-7-17-18(12-16)30-14-29-17;1-5-20-12(19)14(3,4)11-8-10(2)16-13(17-11)18-7-6-15-9-18;1-8-6-9(12(2,3)10(17)18)15-11(14-8)16-5-4-13-7-16/h6-7,9-13H,4-5,8,14H2,1-3H3,(H,24,28);6-9H,5H2,1-4H3;4-7H,1-3H3,(H,17,18)
• InChIKey: MWSZWNCULZFVPA-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 241.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.07
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanoate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanoic acid?

The IUPAC name of N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanoate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanoic acid (CID 159693811) is N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanoate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanoic acid.

What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanoate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanoic acid?

The canonical SMILES for N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanoate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanoic acid is CCOC(=O)C(C)(C)c1cc(C)nc(-n2ccnc2)n1.Cc1cc(C(C)(C)C(=O)NCCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1.Cc1cc(C(C)(C)C(=O)O)nc(-n2ccnc2)n1.

What is the InChIKey of N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanoate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanoic acid?

The InChIKey is MWSZWNCULZFVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3.C14H18N4O2.C12H14N4O2/c1-15-11-19(26-21(25-15)27-10-9-23-13-27)22(2,3)20(28)24-8-4-5-16-6-7-17-18(12-16)30-14-29-17;1-5-20-12(19)14(3,4)11-8-10(2)16-13(17-11)18-7-6-15-9-18;1-8-6-9(12(2,3)10(17)18)15-11(14-8)16-5-4-13-7-16/h6-7,9-13H,4-5,8,14H2,1-3H3,(H,24,28);6-9H,5H2,1-4H3;4-7H,1-3H3,(H,17,18).

What are the key properties of N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanoate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanoic acid?

N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanoate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanoic acid has a molecular weight of 928.07 g/mol, XLogP of 5.87, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide;ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanoate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanoic acid is sourced from PubChem (CID 159693811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).