[3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-4-fluorophenyl] 2,2-dimethylpropanoate

C26H37FN2O4Si — CID 135067045

IUPAC[3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-4-fluorophenyl] 2,2-dimethylpropanoate
SMILESCC(C)[Si](c1ncccn1)(c1c(OC(=O)C(C)(C)C)ccc(F)c1OC(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C26H37FN2O4Si/c1-16(2)34(17(3)4,24-28-14-11-15-29-24)21-19(32-22(30)25(5,6)7)13-12-18(27)20(21)33-23(31)26(8,9)10/h11-17H,1-10H3
InChIKeyYLOFIAOERLJFFH-UHFFFAOYSA-N
MW488.68 g/mol
LogP4.90
Rot. Bonds6

About [3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-4-fluorophenyl] 2,2-dimethylpropanoate

[3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-4-fluorophenyl] 2,2-dimethylpropanoate (PubChem CID 135067045) has the molecular formula C26H37FN2O4Si and a molecular weight of 488.68 g/mol. Its IUPAC name is [3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-4-fluorophenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-4-fluorophenyl] 2,2-dimethylpropanoate
PubChem CID135067045
Molecular FormulaC26H37FN2O4Si
Molecular Weight488.68 g/mol
Exact Mass488.25
IUPAC Name[3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-4-fluorophenyl] 2,2-dimethylpropanoate
SMILESCC(C)[Si](c1ncccn1)(c1c(OC(=O)C(C)(C)C)ccc(F)c1OC(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C26H37FN2O4Si/c1-16(2)34(17(3)4,24-28-14-11-15-29-24)21-19(32-22(30)25(5,6)7)13-12-18(27)20(21)33-23(31)26(8,9)10/h11-17H,1-10H3
InChIKeyYLOFIAOERLJFFH-UHFFFAOYSA-N
XLogP4.90
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.68
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[Di(propan-2-yl)-pyrimidin-2-ylsilyl]-3-fluorophenyl] 2,2-dimethylpropanoate
CID 101562387
[3-(2,2-Dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-5-(trifluoromethyl)phenyl] 2,2-dimethylpropanoate
CID 135066862
[3-(2,2-Dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-5-fluorophenyl] 2,2-dimethylpropanoate
CID 135068093
2-(3-Methoxyphenoxy)pyrimidine
CID 13336559
[2-(2-Fluorophenoxy)-6-pyrimidin-4-yloxyphenyl] 3-methoxyprop-2-enoate
CID 67278843
[2-(2,6-Difluorophenoxy)-6-pyrimidin-4-yloxyphenyl] 3-methoxyprop-2-enoate
CID 67279522
Tert-butyl-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]-dimethylsilane
CID 90075647
Tert-butyl-[3-fluoro-5-(pyrimidin-5-ylmethoxy)phenoxy]-dimethylsilane
CID 90075764
6-Fluoro-3-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 153837926
2-Chloro-4-(4-fluoro-3-methoxyphenoxy)pyrimidine
CID 166799666
4-(3,5-dimethoxyphenoxy)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidine
CID 177308138
2-[3-(2,4-Difluorophenoxy)phenoxy]-5-fluoropyrimidine
CID 177342731

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-4-fluorophenyl] 2,2-dimethylpropanoate?
The IUPAC name of [3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-4-fluorophenyl] 2,2-dimethylpropanoate (CID 135067045) is [3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-4-fluorophenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-4-fluorophenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-4-fluorophenyl] 2,2-dimethylpropanoate is CC(C)[Si](c1ncccn1)(c1c(OC(=O)C(C)(C)C)ccc(F)c1OC(=O)C(C)(C)C)C(C)C.
What is the InChIKey of [3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-4-fluorophenyl] 2,2-dimethylpropanoate?
The InChIKey is YLOFIAOERLJFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN2O4Si/c1-16(2)34(17(3)4,24-28-14-11-15-29-24)21-19(32-22(30)25(5,6)7)13-12-18(27)20(21)33-23(31)26(8,9)10/h11-17H,1-10H3.
What are the key properties of [3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-4-fluorophenyl] 2,2-dimethylpropanoate?
[3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-4-fluorophenyl] 2,2-dimethylpropanoate has a molecular weight of 488.68 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-4-fluorophenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 135067045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).