Ethyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]amino]acetate;ethyl 2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]acetate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine

C₄₅H₅₄N₁₆O₇ — CID 159628927

About Ethyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]amino]acetate;ethyl 2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]acetate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine

Ethyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]amino]acetate;ethyl 2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]acetate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine (PubChem CID 159628927) has the molecular formula C₄₅H₅₄N₁₆O₇ and a molecular weight of 931.03 g/mol. Its IUPAC name is ethyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]amino]acetate;ethyl 2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]acetate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine.

Molecular Properties

• Compound Name: Ethyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]amino]acetate;ethyl 2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]acetate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine
• PubChem CID: 159628927
• Molecular Formula: C₄₅H₅₄N₁₆O₇
• Molecular Weight: 931.03 g/mol
• Exact Mass: 930.44
• IUPAC Name: ethyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]amino]acetate;ethyl 2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]acetate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine
• SMILES: CCOC(=O)CN(Cc1cc(C)nc(-n2ccnc2)n1)C(=O)NCCc1ccc2c(c1)OCO2.CCOC(=O)CNCc1cc(C)nc(-n2ccnc2)n1.Cc1cc(CN)nc(-n2ccnc2)n1
• InChI: InChI=1S/C23H26N6O5.C13H17N5O2.C9H11N5/c1-3-32-21(30)13-29(12-18-10-16(2)26-22(27-18)28-9-8-24-14-28)23(31)25-7-6-17-4-5-19-20(11-17)34-15-33-19;1-3-20-12(19)8-15-7-11-6-10(2)16-13(17-11)18-5-4-14-9-18;1-7-4-8(5-10)13-9(12-7)14-3-2-11-6-14/h4-5,8-11,14H,3,6-7,12-13,15H2,1-2H3,(H,25,31);4-6,9,15H,3,7-8H2,1-2H3;2-4,6H,5,10H2,1H3
• InChIKey: MOWDNYBZOMHQMO-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 272.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.03
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]amino]acetate;ethyl 2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]acetate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine?

The IUPAC name of Ethyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]amino]acetate;ethyl 2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]acetate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine (CID 159628927) is ethyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]amino]acetate;ethyl 2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]acetate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine.

What is the SMILES notation for Ethyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]amino]acetate;ethyl 2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]acetate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine?

The canonical SMILES for Ethyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]amino]acetate;ethyl 2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]acetate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine is CCOC(=O)CN(Cc1cc(C)nc(-n2ccnc2)n1)C(=O)NCCc1ccc2c(c1)OCO2.CCOC(=O)CNCc1cc(C)nc(-n2ccnc2)n1.Cc1cc(CN)nc(-n2ccnc2)n1.

What is the InChIKey of Ethyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]amino]acetate;ethyl 2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]acetate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine?

The InChIKey is MOWDNYBZOMHQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O5.C13H17N5O2.C9H11N5/c1-3-32-21(30)13-29(12-18-10-16(2)26-22(27-18)28-9-8-24-14-28)23(31)25-7-6-17-4-5-19-20(11-17)34-15-33-19;1-3-20-12(19)8-15-7-11-6-10(2)16-13(17-11)18-5-4-14-9-18;1-7-4-8(5-10)13-9(12-7)14-3-2-11-6-14/h4-5,8-11,14H,3,6-7,12-13,15H2,1-2H3,(H,25,31);4-6,9,15H,3,7-8H2,1-2H3;2-4,6H,5,10H2,1H3.

What are the key properties of Ethyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]amino]acetate;ethyl 2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]acetate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine?

Ethyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]amino]acetate;ethyl 2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]acetate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine has a molecular weight of 931.03 g/mol, XLogP of 3.07, 17 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]amino]acetate;ethyl 2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methylamino]acetate;(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methanamine is sourced from PubChem (CID 159628927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159628927 — identifiers, structure, computed properties (public domain)

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