[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-5,5-dimethylhexyl] carbamate

C31H44ClFN4O5Si — CID 142729638

About [(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-5,5-dimethylhexyl] carbamate

[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-5,5-dimethylhexyl] carbamate (PubChem CID 142729638) has the molecular formula C31H44ClFN4O5Si and a molecular weight of 635.25 g/mol. Its IUPAC name is [(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-5,5-dimethylhexyl] carbamate.

Molecular Properties

• Compound Name: [(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-5,5-dimethylhexyl] carbamate
• PubChem CID: 142729638
• Molecular Formula: C31H44ClFN4O5Si
• Molecular Weight: 635.25 g/mol
• Exact Mass: 634.28
• IUPAC Name: [(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-5,5-dimethylhexyl] carbamate
• SMILES: Cc1noc(C)c1-c1nc(-c2cc(OC([C@@H](CCOC(N)=O)O[Si](C)(C)C(C)(C)C)C(C)(C)C)ccc2F)nc(Cl)c1C
• InChI: InChI=1S/C31H44ClFN4O5Si/c1-17-25(24-18(2)37-41-19(24)3)35-28(36-27(17)32)21-16-20(12-13-22(21)33)40-26(30(4,5)6)23(14-15-39-29(34)38)42-43(10,11)31(7,8)9/h12-13,16,23,26H,14-15H2,1-11H3,(H2,34,38)/t23-,26?/m1/s1
• InChIKey: NQEFZVZYHPOSEE-GEPVFLLWSA-N
• XLogP: 8.19
• TPSA: 122.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.25
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-5,5-dimethylhexyl] carbamate?

The IUPAC name of [(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-5,5-dimethylhexyl] carbamate (CID 142729638) is [(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-5,5-dimethylhexyl] carbamate.

What is the SMILES notation for [(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-5,5-dimethylhexyl] carbamate?

The canonical SMILES for [(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-5,5-dimethylhexyl] carbamate is Cc1noc(C)c1-c1nc(-c2cc(OC([C@@H](CCOC(N)=O)O[Si](C)(C)C(C)(C)C)C(C)(C)C)ccc2F)nc(Cl)c1C.

What is the InChIKey of [(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-5,5-dimethylhexyl] carbamate?

The InChIKey is NQEFZVZYHPOSEE-GEPVFLLWSA-N. The full InChI is InChI=1S/C31H44ClFN4O5Si/c1-17-25(24-18(2)37-41-19(24)3)35-28(36-27(17)32)21-16-20(12-13-22(21)33)40-26(30(4,5)6)23(14-15-39-29(34)38)42-43(10,11)31(7,8)9/h12-13,16,23,26H,14-15H2,1-11H3,(H2,34,38)/t23-,26?/m1/s1.

What are the key properties of [(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-5,5-dimethylhexyl] carbamate?

[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-5,5-dimethylhexyl] carbamate has a molecular weight of 635.25 g/mol, XLogP of 8.19, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-5,5-dimethylhexyl] carbamate is sourced from PubChem (CID 142729638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).