5-(bromomethyl)-2-chloropyrimidine;tert-butyl 3-morpholin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate;4-[3-[(2-chloropyrimidin-5-yl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]morpholine

C37H55BrCl2N8O4 — CID 158245382

About 5-(bromomethyl)-2-chloropyrimidine;tert-butyl 3-morpholin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate;4-[3-[(2-chloropyrimidin-5-yl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]morpholine

5-(bromomethyl)-2-chloropyrimidine;tert-butyl 3-morpholin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate;4-[3-[(2-chloropyrimidin-5-yl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]morpholine (PubChem CID 158245382) has the molecular formula C37H55BrCl2N8O4 and a molecular weight of 826.71 g/mol. Its IUPAC name is 5-(bromomethyl)-2-chloropyrimidine;tert-butyl 3-morpholin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate;4-[3-[(2-chloropyrimidin-5-yl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]morpholine.

Molecular Properties

• Compound Name: 5-(bromomethyl)-2-chloropyrimidine;tert-butyl 3-morpholin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate;4-[3-[(2-chloropyrimidin-5-yl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]morpholine
• PubChem CID: 158245382
• Molecular Formula: C37H55BrCl2N8O4
• Molecular Weight: 826.71 g/mol
• Exact Mass: 824.29
• IUPAC Name: 5-(bromomethyl)-2-chloropyrimidine;tert-butyl 3-morpholin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate;4-[3-[(2-chloropyrimidin-5-yl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]morpholine
• SMILES: CC(C)(C)OC(=O)N1C2CCC1CC(N1CCOCC1)C2.Clc1ncc(CBr)cn1.Clc1ncc(CN2CC3CCC(C2)C3N2CCOCC2)cn1
• InChI: InChI=1S/C16H23ClN4O.C16H28N2O3.C5H4BrClN2/c17-16-18-7-12(8-19-16)9-20-10-13-1-2-14(11-20)15(13)21-3-5-22-6-4-21;1-16(2,3)21-15(19)18-12-4-5-13(18)11-14(10-12)17-6-8-20-9-7-17;6-1-4-2-8-5(7)9-3-4/h7-8,13-15H,1-6,9-11H2;12-14H,4-11H2,1-3H3;2-3H,1H2
• InChIKey: GGBAOLCSRBGZLI-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 109.28 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.71
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-chloropyrimidine;tert-butyl 3-morpholin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate;4-[3-[(2-chloropyrimidin-5-yl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]morpholine?

The IUPAC name of 5-(bromomethyl)-2-chloropyrimidine;tert-butyl 3-morpholin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate;4-[3-[(2-chloropyrimidin-5-yl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]morpholine (CID 158245382) is 5-(bromomethyl)-2-chloropyrimidine;tert-butyl 3-morpholin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate;4-[3-[(2-chloropyrimidin-5-yl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]morpholine.

What is the SMILES notation for 5-(bromomethyl)-2-chloropyrimidine;tert-butyl 3-morpholin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate;4-[3-[(2-chloropyrimidin-5-yl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]morpholine?

The canonical SMILES for 5-(bromomethyl)-2-chloropyrimidine;tert-butyl 3-morpholin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate;4-[3-[(2-chloropyrimidin-5-yl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]morpholine is CC(C)(C)OC(=O)N1C2CCC1CC(N1CCOCC1)C2.Clc1ncc(CBr)cn1.Clc1ncc(CN2CC3CCC(C2)C3N2CCOCC2)cn1.

What is the InChIKey of 5-(bromomethyl)-2-chloropyrimidine;tert-butyl 3-morpholin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate;4-[3-[(2-chloropyrimidin-5-yl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]morpholine?

The InChIKey is GGBAOLCSRBGZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4O.C16H28N2O3.C5H4BrClN2/c17-16-18-7-12(8-19-16)9-20-10-13-1-2-14(11-20)15(13)21-3-5-22-6-4-21;1-16(2,3)21-15(19)18-12-4-5-13(18)11-14(10-12)17-6-8-20-9-7-17;6-1-4-2-8-5(7)9-3-4/h7-8,13-15H,1-6,9-11H2;12-14H,4-11H2,1-3H3;2-3H,1H2.

What are the key properties of 5-(bromomethyl)-2-chloropyrimidine;tert-butyl 3-morpholin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate;4-[3-[(2-chloropyrimidin-5-yl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]morpholine?

5-(bromomethyl)-2-chloropyrimidine;tert-butyl 3-morpholin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate;4-[3-[(2-chloropyrimidin-5-yl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]morpholine has a molecular weight of 826.71 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(bromomethyl)-2-chloropyrimidine;tert-butyl 3-morpholin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate;4-[3-[(2-chloropyrimidin-5-yl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]morpholine is sourced from PubChem (CID 158245382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).