ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylimino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-oxopropanoate;2-imidazol-1-yl-6-methylpyrimidine-4-carbonitrile

C101H119N27O19 — CID 158521381

About ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylimino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-oxopropanoate;2-imidazol-1-yl-6-methylpyrimidine-4-carbonitrile

ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylimino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-oxopropanoate;2-imidazol-1-yl-6-methylpyrimidine-4-carbonitrile (PubChem CID 158521381) has the molecular formula C101H119N27O19 and a molecular weight of 2015.23 g/mol. Its IUPAC name is ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylimino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-oxopropanoate;2-imidazol-1-yl-6-methylpyrimidine-4-carbonitrile.

Molecular Properties

• Compound Name: ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylimino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-oxopropanoate;2-imidazol-1-yl-6-methylpyrimidine-4-carbonitrile
• PubChem CID: 158521381
• Molecular Formula: C101H119N27O19
• Molecular Weight: 2015.23 g/mol
• Exact Mass: 2013.92
• IUPAC Name: ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylimino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-oxopropanoate;2-imidazol-1-yl-6-methylpyrimidine-4-carbonitrile
• SMILES: CCOC(=O)C/C(=N\CCN(Cc1ccc2c(c1)OCO2)C(=O)OC(C)(C)C)c1cc(C)nc(-n2ccnc2)n1.CCOC(=O)CC(=O)c1cc(C)nc(-n2ccnc2)n1.CCOC(=O)CC(NCCN(Cc1ccc2c(c1)OCO2)C(=O)OC(C)(C)C)c1cc(C)nc(-n2ccnc2)n1.CCOC(=O)CC(NCCNCc1ccc2c(c1)OCO2)c1cc(C)nc(-n2ccnc2)n1.Cc1cc(C#N)nc(-n2ccnc2)n1
• InChI: InChI=1S/C28H36N6O6.C28H34N6O6.C23H28N6O4.C13H14N4O3.C9H7N5/c2*1-6-37-25(35)15-21(22-13-19(2)31-26(32-22)34-11-9-29-17-34)30-10-12-33(27(36)40-28(3,4)5)16-20-7-8-23-24(14-20)39-18-38-23;1-3-31-22(30)12-18(19-10-16(2)27-23(28-19)29-9-8-25-14-29)26-7-6-24-13-17-4-5-20-21(11-17)33-15-32-20;1-3-20-12(19)7-11(18)10-6-9(2)15-13(16-10)17-5-4-14-8-17;1-7-4-8(5-10)13-9(12-7)14-3-2-11-6-14/h7-9,11,13-14,17,21,30H,6,10,12,15-16,18H2,1-5H3;7-9,11,13-14,17H,6,10,12,15-16,18H2,1-5H3;4-5,8-11,14,18,24,26H,3,6-7,12-13,15H2,1-2H3;4-6,8H,3,7H2,1-2H3;2-4,6H,1H3/b;30-21+
• InChIKey: HMGHOVPUFRRYOI-VZTLOSHKSA-N
• XLogP: 11.62
• TPSA: 526.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 44
• Rotatable Bonds: 38
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2015.23
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylimino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-oxopropanoate;2-imidazol-1-yl-6-methylpyrimidine-4-carbonitrile?

The IUPAC name of ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylimino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-oxopropanoate;2-imidazol-1-yl-6-methylpyrimidine-4-carbonitrile (CID 158521381) is ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylimino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-oxopropanoate;2-imidazol-1-yl-6-methylpyrimidine-4-carbonitrile.

What is the SMILES notation for ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylimino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-oxopropanoate;2-imidazol-1-yl-6-methylpyrimidine-4-carbonitrile?

The canonical SMILES for ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylimino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-oxopropanoate;2-imidazol-1-yl-6-methylpyrimidine-4-carbonitrile is CCOC(=O)C/C(=N\CCN(Cc1ccc2c(c1)OCO2)C(=O)OC(C)(C)C)c1cc(C)nc(-n2ccnc2)n1.CCOC(=O)CC(=O)c1cc(C)nc(-n2ccnc2)n1.CCOC(=O)CC(NCCN(Cc1ccc2c(c1)OCO2)C(=O)OC(C)(C)C)c1cc(C)nc(-n2ccnc2)n1.CCOC(=O)CC(NCCNCc1ccc2c(c1)OCO2)c1cc(C)nc(-n2ccnc2)n1.Cc1cc(C#N)nc(-n2ccnc2)n1.

What is the InChIKey of ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylimino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-oxopropanoate;2-imidazol-1-yl-6-methylpyrimidine-4-carbonitrile?

The InChIKey is HMGHOVPUFRRYOI-VZTLOSHKSA-N. The full InChI is InChI=1S/C28H36N6O6.C28H34N6O6.C23H28N6O4.C13H14N4O3.C9H7N5/c2*1-6-37-25(35)15-21(22-13-19(2)31-26(32-22)34-11-9-29-17-34)30-10-12-33(27(36)40-28(3,4)5)16-20-7-8-23-24(14-20)39-18-38-23;1-3-31-22(30)12-18(19-10-16(2)27-23(28-19)29-9-8-25-14-29)26-7-6-24-13-17-4-5-20-21(11-17)33-15-32-20;1-3-20-12(19)7-11(18)10-6-9(2)15-13(16-10)17-5-4-14-8-17;1-7-4-8(5-10)13-9(12-7)14-3-2-11-6-14/h7-9,11,13-14,17,21,30H,6,10,12,15-16,18H2,1-5H3;7-9,11,13-14,17H,6,10,12,15-16,18H2,1-5H3;4-5,8-11,14,18,24,26H,3,6-7,12-13,15H2,1-2H3;4-6,8H,3,7H2,1-2H3;2-4,6H,1H3/b;30-21+;;;.

What are the key properties of ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylimino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-oxopropanoate;2-imidazol-1-yl-6-methylpyrimidine-4-carbonitrile?

ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylimino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-oxopropanoate;2-imidazol-1-yl-6-methylpyrimidine-4-carbonitrile has a molecular weight of 2015.23 g/mol, XLogP of 11.62, 38 rotatable bonds, 3 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylimino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;ethyl 3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-oxopropanoate;2-imidazol-1-yl-6-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 158521381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).