2,2-dimethylpropyl 8-[[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate

C26H32ClN5O3 — CID 58414499

About 2,2-dimethylpropyl 8-[[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate

2,2-dimethylpropyl 8-[[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 58414499) has the molecular formula C26H32ClN5O3 and a molecular weight of 498.03 g/mol. Its IUPAC name is 2,2-dimethylpropyl 8-[[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl 8-[[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate
• PubChem CID: 58414499
• Molecular Formula: C26H32ClN5O3
• Molecular Weight: 498.03 g/mol
• Exact Mass: 497.22
• IUPAC Name: 2,2-dimethylpropyl 8-[[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate
• SMILES: [C-]#[N+]c1ccc(Nc2ncnc(OCC3C4CCC3CN(C(=O)OCC(C)(C)C)C4)c2C)c(Cl)c1
• InChI: InChI=1S/C26H32ClN5O3/c1-16-23(31-22-9-8-19(28-5)10-21(22)27)29-15-30-24(16)34-13-20-17-6-7-18(20)12-32(11-17)25(33)35-14-26(2,3)4/h8-10,15,17-18,20H,6-7,11-14H2,1-4H3,(H,29,30,31)
• InChIKey: KOGASUGNUZKFMY-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 80.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.03
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 8-[[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate?

The IUPAC name of 2,2-dimethylpropyl 8-[[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate (CID 58414499) is 2,2-dimethylpropyl 8-[[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate.

What is the SMILES notation for 2,2-dimethylpropyl 8-[[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate?

The canonical SMILES for 2,2-dimethylpropyl 8-[[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate is [C-]#[N+]c1ccc(Nc2ncnc(OCC3C4CCC3CN(C(=O)OCC(C)(C)C)C4)c2C)c(Cl)c1.

What is the InChIKey of 2,2-dimethylpropyl 8-[[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate?

The InChIKey is KOGASUGNUZKFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O3/c1-16-23(31-22-9-8-19(28-5)10-21(22)27)29-15-30-24(16)34-13-20-17-6-7-18(20)12-32(11-17)25(33)35-14-26(2,3)4/h8-10,15,17-18,20H,6-7,11-14H2,1-4H3,(H,29,30,31).

What are the key properties of 2,2-dimethylpropyl 8-[[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate?

2,2-dimethylpropyl 8-[[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 498.03 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl 8-[[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 58414499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).