tert-butyl 9-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

C23H25ClFN5O4 — CID 58414709

About tert-butyl 9-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

tert-butyl 9-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 58414709) has the molecular formula C23H25ClFN5O4 and a molecular weight of 489.94 g/mol. Its IUPAC name is tert-butyl 9-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 9-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
• PubChem CID: 58414709
• Molecular Formula: C23H25ClFN5O4
• Molecular Weight: 489.94 g/mol
• Exact Mass: 489.16
• IUPAC Name: tert-butyl 9-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
• SMILES: [C-]#[N+]c1ccc(Nc2ncnc(OC3C4COCC3CN(C(=O)OC(C)(C)C)C4)c2F)c(Cl)c1
• InChI: InChI=1S/C23H25ClFN5O4/c1-23(2,3)34-22(31)30-8-13-10-32-11-14(9-30)19(13)33-21-18(25)20(27-12-28-21)29-17-6-5-15(26-4)7-16(17)24/h5-7,12-14,19H,8-11H2,1-3H3,(H,27,28,29)
• InChIKey: DHCKMNKPKOJBCO-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 90.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.94
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

The IUPAC name of tert-butyl 9-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 58414709) is tert-butyl 9-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

What is the SMILES notation for tert-butyl 9-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

The canonical SMILES for tert-butyl 9-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is [C-]#[N+]c1ccc(Nc2ncnc(OC3C4COCC3CN(C(=O)OC(C)(C)C)C4)c2F)c(Cl)c1.

What is the InChIKey of tert-butyl 9-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

The InChIKey is DHCKMNKPKOJBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O4/c1-23(2,3)34-22(31)30-8-13-10-32-11-14(9-30)19(13)33-21-18(25)20(27-12-28-21)29-17-6-5-15(26-4)7-16(17)24/h5-7,12-14,19H,8-11H2,1-3H3,(H,27,28,29).

What are the key properties of tert-butyl 9-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

tert-butyl 9-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 489.94 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 9-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 58414709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).