5-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]pyrimidine-2-carbaldehyde

C34H37ClFN3O3Si — CID 131731212

About 5-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]pyrimidine-2-carbaldehyde

5-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]pyrimidine-2-carbaldehyde (PubChem CID 131731212) has the molecular formula C34H37ClFN3O3Si and a molecular weight of 618.23 g/mol. Its IUPAC name is 5-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]pyrimidine-2-carbaldehyde.

Molecular Properties

• Compound Name: 5-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]pyrimidine-2-carbaldehyde
• PubChem CID: 131731212
• Molecular Formula: C34H37ClFN3O3Si
• Molecular Weight: 618.23 g/mol
• Exact Mass: 617.23
• IUPAC Name: 5-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]pyrimidine-2-carbaldehyde
• SMILES: C[C@@H]1CN(c2c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc(-c3cnc(C=O)nc3)c(F)c2Cl)C[C@H](C)O1
• InChI: InChI=1S/C34H37ClFN3O3Si/c1-23-19-39(20-24(2)42-23)33-25(16-29(32(36)31(33)35)26-17-37-30(21-40)38-18-26)22-41-43(34(3,4)5,27-12-8-6-9-13-27)28-14-10-7-11-15-28/h6-18,21,23-24H,19-20,22H2,1-5H3/t23-,24+
• InChIKey: JWNHQCFYTZXNRB-PSWAGMNNSA-N
• XLogP: 6.44
• TPSA: 64.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.23
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]pyrimidine-2-carbaldehyde?

The IUPAC name of 5-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]pyrimidine-2-carbaldehyde (CID 131731212) is 5-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]pyrimidine-2-carbaldehyde.

What is the SMILES notation for 5-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]pyrimidine-2-carbaldehyde?

The canonical SMILES for 5-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]pyrimidine-2-carbaldehyde is C[C@@H]1CN(c2c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc(-c3cnc(C=O)nc3)c(F)c2Cl)C[C@H](C)O1.

What is the InChIKey of 5-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]pyrimidine-2-carbaldehyde?

The InChIKey is JWNHQCFYTZXNRB-PSWAGMNNSA-N. The full InChI is InChI=1S/C34H37ClFN3O3Si/c1-23-19-39(20-24(2)42-23)33-25(16-29(32(36)31(33)35)26-17-37-30(21-40)38-18-26)22-41-43(34(3,4)5,27-12-8-6-9-13-27)28-14-10-7-11-15-28/h6-18,21,23-24H,19-20,22H2,1-5H3/t23-,24+.

What are the key properties of 5-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]pyrimidine-2-carbaldehyde?

5-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]pyrimidine-2-carbaldehyde has a molecular weight of 618.23 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]pyrimidine-2-carbaldehyde is sourced from PubChem (CID 131731212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).