methyl (3R,5S)-5-[[2-tert-butyl-4-(3-ethoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate

C25H43N5O4 — CID 59625587

About methyl (3R,5S)-5-[[2-tert-butyl-4-(3-ethoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate

methyl (3R,5S)-5-[[2-tert-butyl-4-(3-ethoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate (PubChem CID 59625587) has the molecular formula C25H43N5O4 and a molecular weight of 477.65 g/mol. Its IUPAC name is methyl (3R,5S)-5-[[2-tert-butyl-4-(3-ethoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,5S)-5-[[2-tert-butyl-4-(3-ethoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate
• PubChem CID: 59625587
• Molecular Formula: C25H43N5O4
• Molecular Weight: 477.65 g/mol
• Exact Mass: 477.33
• IUPAC Name: methyl (3R,5S)-5-[[2-tert-butyl-4-(3-ethoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate
• SMILES: CCOCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)OC)C1
• InChI: InChI=1S/C25H43N5O4/c1-8-34-11-9-10-27-21-20(15-28-24(29-21)25(4,5)6)22(31)30(16-17(2)3)19-12-18(13-26-14-19)23(32)33-7/h15,17-19,26H,8-14,16H2,1-7H3,(H,27,28,29)/t18-,19+/m1/s1
• InChIKey: LVXGIOYJWMAFEG-MOPGFXCFSA-N
• XLogP: 2.86
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.65
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S)-5-[[2-tert-butyl-4-(3-ethoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate?

The IUPAC name of methyl (3R,5S)-5-[[2-tert-butyl-4-(3-ethoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate (CID 59625587) is methyl (3R,5S)-5-[[2-tert-butyl-4-(3-ethoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate.

What is the SMILES notation for methyl (3R,5S)-5-[[2-tert-butyl-4-(3-ethoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate?

The canonical SMILES for methyl (3R,5S)-5-[[2-tert-butyl-4-(3-ethoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate is CCOCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)OC)C1.

What is the InChIKey of methyl (3R,5S)-5-[[2-tert-butyl-4-(3-ethoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate?

The InChIKey is LVXGIOYJWMAFEG-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H43N5O4/c1-8-34-11-9-10-27-21-20(15-28-24(29-21)25(4,5)6)22(31)30(16-17(2)3)19-12-18(13-26-14-19)23(32)33-7/h15,17-19,26H,8-14,16H2,1-7H3,(H,27,28,29)/t18-,19+/m1/s1.

What are the key properties of methyl (3R,5S)-5-[[2-tert-butyl-4-(3-ethoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate?

methyl (3R,5S)-5-[[2-tert-butyl-4-(3-ethoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate has a molecular weight of 477.65 g/mol, XLogP of 2.86, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,5S)-5-[[2-tert-butyl-4-(3-ethoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate is sourced from PubChem (CID 59625587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).