tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]propyl]-N-methylcarbamate

C31H44ClFN4O5Si — CID 174113367

IUPACtert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]propyl]-N-methylcarbamate
SMILESCc1noc(C)c1-c1nc(-c2cc(OCC(CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)ccc2F)nc(Cl)c1C
InChIInChI=1S/C31H44ClFN4O5Si/c1-18-26(25-19(2)36-41-20(25)3)34-28(35-27(18)32)23-15-21(13-14-24(23)33)39-17-22(42-43(11,12)31(7,8)9)16-37(10)29(38)40-30(4,5)6/h13-15,22H,16-17H2,1-12H3
InChIKeyKIZKHNLNBSWKGR-UHFFFAOYSA-N
MW635.25 g/mol
LogP8.15
Rot. Bonds9

About tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]propyl]-N-methylcarbamate

tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]propyl]-N-methylcarbamate (PubChem CID 174113367) has the molecular formula C31H44ClFN4O5Si and a molecular weight of 635.25 g/mol. Its IUPAC name is tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]propyl]-N-methylcarbamate
PubChem CID174113367
Molecular FormulaC31H44ClFN4O5Si
Molecular Weight635.25 g/mol
Exact Mass634.28
IUPAC Nametert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]propyl]-N-methylcarbamate
SMILESCc1noc(C)c1-c1nc(-c2cc(OCC(CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)ccc2F)nc(Cl)c1C
InChIInChI=1S/C31H44ClFN4O5Si/c1-18-26(25-19(2)36-41-20(25)3)34-28(35-27(18)32)23-15-21(13-14-24(23)33)39-17-22(42-43(11,12)31(7,8)9)16-37(10)29(38)40-30(4,5)6/h13-15,22H,16-17H2,1-12H3
InChIKeyKIZKHNLNBSWKGR-UHFFFAOYSA-N
XLogP8.15
TPSA99.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.25
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]propyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]propyl]-N-methylcarbamate (CID 174113367) is tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]propyl]-N-methylcarbamate is Cc1noc(C)c1-c1nc(-c2cc(OCC(CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)ccc2F)nc(Cl)c1C.
What is the InChIKey of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]propyl]-N-methylcarbamate?
The InChIKey is KIZKHNLNBSWKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44ClFN4O5Si/c1-18-26(25-19(2)36-41-20(25)3)34-28(35-27(18)32)23-15-21(13-14-24(23)33)39-17-22(42-43(11,12)31(7,8)9)16-37(10)29(38)40-30(4,5)6/h13-15,22H,16-17H2,1-12H3.
What are the key properties of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]propyl]-N-methylcarbamate?
tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]propyl]-N-methylcarbamate has a molecular weight of 635.25 g/mol, XLogP of 8.15, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]propyl]-N-methylcarbamate is sourced from PubChem (CID 174113367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).