tert-butyl 4-[[6-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate

C27H44N4O6 — CID 86280107

About tert-butyl 4-[[6-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[6-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 86280107) has the molecular formula C27H44N4O6 and a molecular weight of 520.67 g/mol. Its IUPAC name is tert-butyl 4-[[6-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[6-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate
• PubChem CID: 86280107
• Molecular Formula: C27H44N4O6
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.33
• IUPAC Name: tert-butyl 4-[[6-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate
• SMILES: Cc1cc(OCC2CCN(C(=O)OC(C)(C)C)CC2)nc(COC2CCN(C(=O)OC(C)(C)C)CC2)n1
• InChI: InChI=1S/C27H44N4O6/c1-19-16-23(35-17-20-8-12-30(13-9-20)24(32)36-26(2,3)4)29-22(28-19)18-34-21-10-14-31(15-11-21)25(33)37-27(5,6)7/h16,20-21H,8-15,17-18H2,1-7H3
• InChIKey: YZJXRLCJSPHFMX-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 103.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[6-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate (CID 86280107) is tert-butyl 4-[[6-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[6-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[6-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate is Cc1cc(OCC2CCN(C(=O)OC(C)(C)C)CC2)nc(COC2CCN(C(=O)OC(C)(C)C)CC2)n1.

What is the InChIKey of tert-butyl 4-[[6-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate?

The InChIKey is YZJXRLCJSPHFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O6/c1-19-16-23(35-17-20-8-12-30(13-9-20)24(32)36-26(2,3)4)29-22(28-19)18-34-21-10-14-31(15-11-21)25(33)37-27(5,6)7/h16,20-21H,8-15,17-18H2,1-7H3.

What are the key properties of tert-butyl 4-[[6-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate?

tert-butyl 4-[[6-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 520.67 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[6-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 86280107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).