3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylamino)-3-oxopropyl]amino]ethyl]carbamate;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

C77H98N20O14 — CID 159735301

About 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylamino)-3-oxopropyl]amino]ethyl]carbamate;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

3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylamino)-3-oxopropyl]amino]ethyl]carbamate;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 (PubChem CID 159735301) has the molecular formula C77H98N20O14 and a molecular weight of 1527.76 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylamino)-3-oxopropyl]amino]ethyl]carbamate;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.

Molecular Properties

• Compound Name: 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylamino)-3-oxopropyl]amino]ethyl]carbamate;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
• PubChem CID: 159735301
• Molecular Formula: C77H98N20O14
• Molecular Weight: 1527.76 g/mol
• Exact Mass: 1526.76
• IUPAC Name: 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylamino)-3-oxopropyl]amino]ethyl]carbamate;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
• SMILES: CCOC(=O)CC(NCCN(Cc1ccc2c(c1)OCO2)C(=O)OC(C)(C)C)c1cc(C)nc(-n2ccnc2)n1.CNC(=O)CC(NCCN(Cc1ccc2c(c1)OCO2)C(=O)OC(C)(C)C)c1cc(C)nc(-n2ccnc2)n1.CNC(=O)CC(NCCNCc1ccc2c(c1)OCO2)c1cc(C)nc(-n2ccnc2)n1
• InChI: InChI=1S/C28H36N6O6.C27H35N7O5.C22H27N7O3/c1-6-37-25(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;1-18-12-21(32-25(31-18)34-10-8-29-16-34)20(14-24(35)28-5)30-9-11-33(26(36)39-27(2,3)4)15-19-6-7-22-23(13-19)38-17-37-22;1-15-9-18(28-22(27-15)29-8-7-25-13-29)17(11-21(30)23-2)26-6-5-24-12-16-3-4-19-20(10-16)32-14-31-19/h7-9,11,13-14,17,21,30H,6,10,12,15-16,18H2,1-5H3;6-8,10,12-13,16,20,30H,9,11,14-15,17H2,1-5H3,(H,28,35);3-4,7-10,13,17,24,26H,5-6,11-12,14H2,1-2H3,(H,23,30)
• InChIKey: NBTLNLAXFKLXMS-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 377.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 31
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1527.76
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylamino)-3-oxopropyl]amino]ethyl]carbamate;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?

The IUPAC name of 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylamino)-3-oxopropyl]amino]ethyl]carbamate;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 (CID 159735301) is 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylamino)-3-oxopropyl]amino]ethyl]carbamate;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.

What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylamino)-3-oxopropyl]amino]ethyl]carbamate;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?

The canonical SMILES for 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylamino)-3-oxopropyl]amino]ethyl]carbamate;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 is CCOC(=O)CC(NCCN(Cc1ccc2c(c1)OCO2)C(=O)OC(C)(C)C)c1cc(C)nc(-n2ccnc2)n1.CNC(=O)CC(NCCN(Cc1ccc2c(c1)OCO2)C(=O)OC(C)(C)C)c1cc(C)nc(-n2ccnc2)n1.CNC(=O)CC(NCCNCc1ccc2c(c1)OCO2)c1cc(C)nc(-n2ccnc2)n1.

What is the InChIKey of 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylamino)-3-oxopropyl]amino]ethyl]carbamate;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?

The InChIKey is NBTLNLAXFKLXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O6.C27H35N7O5.C22H27N7O3/c1-6-37-25(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;1-18-12-21(32-25(31-18)34-10-8-29-16-34)20(14-24(35)28-5)30-9-11-33(26(36)39-27(2,3)4)15-19-6-7-22-23(13-19)38-17-37-22;1-15-9-18(28-22(27-15)29-8-7-25-13-29)17(11-21(30)23-2)26-6-5-24-12-16-3-4-19-20(10-16)32-14-31-19/h7-9,11,13-14,17,21,30H,6,10,12,15-16,18H2,1-5H3;6-8,10,12-13,16,20,30H,9,11,14-15,17H2,1-5H3,(H,28,35);3-4,7-10,13,17,24,26H,5-6,11-12,14H2,1-2H3,(H,23,30).

What are the key properties of 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylamino)-3-oxopropyl]amino]ethyl]carbamate;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?

3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylamino)-3-oxopropyl]amino]ethyl]carbamate;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 has a molecular weight of 1527.76 g/mol, XLogP of 7.88, 31 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylamino)-3-oxopropyl]amino]ethyl]carbamate;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 is sourced from PubChem (CID 159735301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).