tert-butyl 2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate;bis(tert-butyl 2-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate);4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine

C66H85ClN12O12 — CID 157104411

About tert-butyl 2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate;bis(tert-butyl 2-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate);4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine

tert-butyl 2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate;bis(tert-butyl 2-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate);4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine (PubChem CID 157104411) has the molecular formula C66H85ClN12O12 and a molecular weight of 1273.93 g/mol. Its IUPAC name is tert-butyl 2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate;bis(tert-butyl 2-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate);4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine.

Molecular Properties

• Compound Name: tert-butyl 2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate;bis(tert-butyl 2-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate);4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine
• PubChem CID: 157104411
• Molecular Formula: C66H85ClN12O12
• Molecular Weight: 1273.93 g/mol
• Exact Mass: 1272.61
• IUPAC Name: tert-butyl 2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate;bis(tert-butyl 2-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate);4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine
• SMILES: CC(C)(C)OC(=O)N1C2CCC1C(O)C2.Cc1ncccc1Oc1ncnc(Cl)c1C.Cc1ncccc1Oc1ncnc(OC2CC3CCC2N3C(=O)OC(C)(C)C)c1C.Cc1ncccc1Oc1ncnc(OC2CC3CCC2N3C(=O)OC(C)(C)C)c1C
• InChI: InChI=1S/2C22H28N4O4.C11H10ClN3O.C11H19NO3/c2*1-13-19(28-17-7-6-10-23-14(17)2)24-12-25-20(13)29-18-11-15-8-9-16(18)26(15)21(27)30-22(3,4)5;1-7-10(12)14-6-15-11(7)16-9-4-3-5-13-8(9)2;1-11(2,3)15-10(14)12-7-4-5-8(12)9(13)6-7/h2*6-7,10,12,15-16,18H,8-9,11H2,1-5H3;3-6H,1-2H3;7-9,13H,4-6H2,1-3H3
• InChIKey: AGDFPVVICVPZRA-UHFFFAOYSA-N
• XLogP: 12.85
• TPSA: 271.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1273.93
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate;bis(tert-butyl 2-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate);4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine?

The IUPAC name of tert-butyl 2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate;bis(tert-butyl 2-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate);4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine (CID 157104411) is tert-butyl 2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate;bis(tert-butyl 2-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate);4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine.

What is the SMILES notation for tert-butyl 2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate;bis(tert-butyl 2-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate);4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine?

The canonical SMILES for tert-butyl 2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate;bis(tert-butyl 2-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate);4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine is CC(C)(C)OC(=O)N1C2CCC1C(O)C2.Cc1ncccc1Oc1ncnc(Cl)c1C.Cc1ncccc1Oc1ncnc(OC2CC3CCC2N3C(=O)OC(C)(C)C)c1C.Cc1ncccc1Oc1ncnc(OC2CC3CCC2N3C(=O)OC(C)(C)C)c1C.

What is the InChIKey of tert-butyl 2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate;bis(tert-butyl 2-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate);4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine?

The InChIKey is AGDFPVVICVPZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H28N4O4.C11H10ClN3O.C11H19NO3/c2*1-13-19(28-17-7-6-10-23-14(17)2)24-12-25-20(13)29-18-11-15-8-9-16(18)26(15)21(27)30-22(3,4)5;1-7-10(12)14-6-15-11(7)16-9-4-3-5-13-8(9)2;1-11(2,3)15-10(14)12-7-4-5-8(12)9(13)6-7/h2*6-7,10,12,15-16,18H,8-9,11H2,1-5H3;3-6H,1-2H3;7-9,13H,4-6H2,1-3H3.

What are the key properties of tert-butyl 2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate;bis(tert-butyl 2-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate);4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine?

tert-butyl 2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate;bis(tert-butyl 2-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate);4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine has a molecular weight of 1273.93 g/mol, XLogP of 12.85, 10 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate;bis(tert-butyl 2-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate);4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine is sourced from PubChem (CID 157104411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).