zinc;tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[(2-ethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-methyl-6-pyridin-3-yloxypyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;ethane

C72H97ClN12O12Zn — CID 160613697

About zinc;tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[(2-ethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-methyl-6-pyridin-3-yloxypyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;ethane

zinc;tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[(2-ethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-methyl-6-pyridin-3-yloxypyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;ethane (PubChem CID 160613697) has the molecular formula C72H97ClN12O12Zn and a molecular weight of 1423.48 g/mol. Its IUPAC name is zinc;tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[(2-ethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-methyl-6-pyridin-3-yloxypyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;ethane.

Molecular Properties

• Compound Name: zinc;tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[(2-ethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-methyl-6-pyridin-3-yloxypyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;ethane
• PubChem CID: 160613697
• Molecular Formula: C72H97ClN12O12Zn
• Molecular Weight: 1423.48 g/mol
• Exact Mass: 1420.63
• IUPAC Name: zinc;tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[(2-ethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-methyl-6-pyridin-3-yloxypyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;ethane
• SMILES: CCc1ncccc1Oc1ncnc(OC2CC3CCC(C2)N3C(=O)OC(C)(C)C)c1C.Cc1c(Oc2cccnc2)ncnc1OC1CC2CCC(C1)N2C(=O)OC(C)(C)C.Cc1c(Oc2cccnc2Cl)ncnc1OC1CC2CCC(C1)N2C(=O)OC(C)(C)C.[CH2-]C.[CH2-]C.[Zn+2]
• InChI: InChI=1S/C24H32N4O4.C22H27ClN4O4.C22H28N4O4.2C2H5.Zn/c1-6-19-20(8-7-11-25-19)31-22-15(2)21(26-14-27-22)30-18-12-16-9-10-17(13-18)28(16)23(29)32-24(3,4)5;1-13-19(25-12-26-20(13)30-17-6-5-9-24-18(17)23)29-16-10-14-7-8-15(11-16)27(14)21(28)31-22(2,3)4;1-14-19(28-17-6-5-9-23-12-17)24-13-25-20(14)29-18-10-15-7-8-16(11-18)26(15)21(27)30-22(2,3)4;2*1-2;/h7-8,11,14,16-18H,6,9-10,12-13H2,1-5H3;5-6,9,12,14-16H,7-8,10-11H2,1-4H3;5-6,9,12-13,15-16,18H,7-8,10-11H2,1-4H3;2*1H2,2H3;/q;;;2*-1;+2
• InChIKey: RFURJDALQRVIDN-UHFFFAOYSA-N
• XLogP: 15.74
• TPSA: 260.01 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1423.48
LogP ≤ 5	15.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc;tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[(2-ethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-methyl-6-pyridin-3-yloxypyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;ethane?

The IUPAC name of zinc;tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[(2-ethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-methyl-6-pyridin-3-yloxypyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;ethane (CID 160613697) is zinc;tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[(2-ethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-methyl-6-pyridin-3-yloxypyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;ethane.

What is the SMILES notation for zinc;tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[(2-ethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-methyl-6-pyridin-3-yloxypyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;ethane?

The canonical SMILES for zinc;tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[(2-ethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-methyl-6-pyridin-3-yloxypyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;ethane is CCc1ncccc1Oc1ncnc(OC2CC3CCC(C2)N3C(=O)OC(C)(C)C)c1C.Cc1c(Oc2cccnc2)ncnc1OC1CC2CCC(C1)N2C(=O)OC(C)(C)C.Cc1c(Oc2cccnc2Cl)ncnc1OC1CC2CCC(C1)N2C(=O)OC(C)(C)C.[CH2-]C.[CH2-]C.[Zn+2].

What is the InChIKey of zinc;tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[(2-ethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-methyl-6-pyridin-3-yloxypyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;ethane?

The InChIKey is RFURJDALQRVIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4.C22H27ClN4O4.C22H28N4O4.2C2H5.Zn/c1-6-19-20(8-7-11-25-19)31-22-15(2)21(26-14-27-22)30-18-12-16-9-10-17(13-18)28(16)23(29)32-24(3,4)5;1-13-19(25-12-26-20(13)30-17-6-5-9-24-18(17)23)29-16-10-14-7-8-15(11-16)27(14)21(28)31-22(2,3)4;1-14-19(28-17-6-5-9-23-12-17)24-13-25-20(14)29-18-10-15-7-8-16(11-18)26(15)21(27)30-22(2,3)4;2*1-2;/h7-8,11,14,16-18H,6,9-10,12-13H2,1-5H3;5-6,9,12,14-16H,7-8,10-11H2,1-4H3;5-6,9,12-13,15-16,18H,7-8,10-11H2,1-4H3;2*1H2,2H3;/q;;;2*-1;+2.

What are the key properties of zinc;tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[(2-ethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-methyl-6-pyridin-3-yloxypyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;ethane?

zinc;tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[(2-ethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-methyl-6-pyridin-3-yloxypyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;ethane has a molecular weight of 1423.48 g/mol, XLogP of 15.74, 13 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[(2-ethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-methyl-6-pyridin-3-yloxypyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;ethane is sourced from PubChem (CID 160613697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).