tert-butyl [2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]phenyl] carbonate

C22H32N2O4Si — CID 151183101

IUPACtert-butyl [2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]phenyl] carbonate
SMILESCC(C)(C)OC(=O)Oc1ccccc1-c1nccc(CO[Si](C)(C)C(C)(C)C)n1
InChIInChI=1S/C22H32N2O4Si/c1-21(2,3)28-20(25)27-18-12-10-9-11-17(18)19-23-14-13-16(24-19)15-26-29(7,8)22(4,5)6/h9-14H,15H2,1-8H3
InChIKeyNESKAEZASBOBTN-UHFFFAOYSA-N
MW416.59 g/mol
LogP5.98
Rot. Bonds5

About tert-butyl [2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]phenyl] carbonate

tert-butyl [2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]phenyl] carbonate (PubChem CID 151183101) has the molecular formula C22H32N2O4Si and a molecular weight of 416.59 g/mol. Its IUPAC name is tert-butyl [2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]phenyl] carbonate
PubChem CID151183101
Molecular FormulaC22H32N2O4Si
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC Nametert-butyl [2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]phenyl] carbonate
SMILESCC(C)(C)OC(=O)Oc1ccccc1-c1nccc(CO[Si](C)(C)C(C)(C)C)n1
InChIInChI=1S/C22H32N2O4Si/c1-21(2,3)28-20(25)27-18-12-10-9-11-17(18)19-23-14-13-16(24-19)15-26-29(7,8)22(4,5)6/h9-14H,15H2,1-8H3
InChIKeyNESKAEZASBOBTN-UHFFFAOYSA-N
XLogP5.98
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.59
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]phenyl] carbonate?
The IUPAC name of tert-butyl [2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]phenyl] carbonate (CID 151183101) is tert-butyl [2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]phenyl] carbonate.
What is the SMILES notation for tert-butyl [2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]phenyl] carbonate?
The canonical SMILES for tert-butyl [2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]phenyl] carbonate is CC(C)(C)OC(=O)Oc1ccccc1-c1nccc(CO[Si](C)(C)C(C)(C)C)n1.
What is the InChIKey of tert-butyl [2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]phenyl] carbonate?
The InChIKey is NESKAEZASBOBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4Si/c1-21(2,3)28-20(25)27-18-12-10-9-11-17(18)19-23-14-13-16(24-19)15-26-29(7,8)22(4,5)6/h9-14H,15H2,1-8H3.
What are the key properties of tert-butyl [2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]phenyl] carbonate?
tert-butyl [2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]phenyl] carbonate has a molecular weight of 416.59 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]phenyl] carbonate is sourced from PubChem (CID 151183101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).