tert-butyl N-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-4-methyl-3-pyridinyl]methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate

C25H34N6O4 — CID 158765926

About tert-butyl N-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-4-methyl-3-pyridinyl]methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate

tert-butyl N-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-4-methyl-3-pyridinyl]methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate (PubChem CID 158765926) has the molecular formula C25H34N6O4 and a molecular weight of 482.59 g/mol. Its IUPAC name is tert-butyl N-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-4-methyl-3-pyridinyl]methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-4-methyl-3-pyridinyl]methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate
• PubChem CID: 158765926
• Molecular Formula: C25H34N6O4
• Molecular Weight: 482.59 g/mol
• Exact Mass: 482.26
• IUPAC Name: tert-butyl N-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-4-methyl-3-pyridinyl]methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate
• SMILES: Cc1nc(C)c([N+](=O)[O-])c(N(Cc2cnc(C3CN4CCC3CC4)cc2C)C(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C25H34N6O4/c1-15-11-21(20-14-29-9-7-18(20)8-10-29)26-12-19(15)13-30(24(32)35-25(4,5)6)23-22(31(33)34)16(2)27-17(3)28-23/h11-12,18,20H,7-10,13-14H2,1-6H3
• InChIKey: IPGJMUBFVLTMSH-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 114.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.59
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-4-methyl-3-pyridinyl]methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate?

The IUPAC name of tert-butyl N-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-4-methyl-3-pyridinyl]methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate (CID 158765926) is tert-butyl N-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-4-methyl-3-pyridinyl]methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate.

What is the SMILES notation for tert-butyl N-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-4-methyl-3-pyridinyl]methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate?

The canonical SMILES for tert-butyl N-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-4-methyl-3-pyridinyl]methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate is Cc1nc(C)c([N+](=O)[O-])c(N(Cc2cnc(C3CN4CCC3CC4)cc2C)C(=O)OC(C)(C)C)n1.

What is the InChIKey of tert-butyl N-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-4-methyl-3-pyridinyl]methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate?

The InChIKey is IPGJMUBFVLTMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O4/c1-15-11-21(20-14-29-9-7-18(20)8-10-29)26-12-19(15)13-30(24(32)35-25(4,5)6)23-22(31(33)34)16(2)27-17(3)28-23/h11-12,18,20H,7-10,13-14H2,1-6H3.

What are the key properties of tert-butyl N-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-4-methyl-3-pyridinyl]methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate?

tert-butyl N-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-4-methyl-3-pyridinyl]methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate has a molecular weight of 482.59 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-4-methyl-3-pyridinyl]methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate is sourced from PubChem (CID 158765926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).