methyl 3,5-bis(2,2-dimethylpropanoyloxy)-4-[di(propan-2-yl)-pyrimidin-2-ylsilyl]benzoate

C28H40N2O6Si — CID 57386981

IUPACmethyl 3,5-bis(2,2-dimethylpropanoyloxy)-4-[di(propan-2-yl)-pyrimidin-2-ylsilyl]benzoate
SMILESCOC(=O)c1cc(OC(=O)C(C)(C)C)c([Si](c2ncccn2)(C(C)C)C(C)C)c(OC(=O)C(C)(C)C)c1
InChIInChI=1S/C28H40N2O6Si/c1-17(2)37(18(3)4,26-29-13-12-14-30-26)22-20(35-24(32)27(5,6)7)15-19(23(31)34-11)16-21(22)36-25(33)28(8,9)10/h12-18H,1-11H3
InChIKeyOGNVVIAEYZJZJQ-UHFFFAOYSA-N
MW528.72 g/mol
LogP4.55
Rot. Bonds7

About methyl 3,5-bis(2,2-dimethylpropanoyloxy)-4-[di(propan-2-yl)-pyrimidin-2-ylsilyl]benzoate

methyl 3,5-bis(2,2-dimethylpropanoyloxy)-4-[di(propan-2-yl)-pyrimidin-2-ylsilyl]benzoate (PubChem CID 57386981) has the molecular formula C28H40N2O6Si and a molecular weight of 528.72 g/mol. Its IUPAC name is methyl 3,5-bis(2,2-dimethylpropanoyloxy)-4-[di(propan-2-yl)-pyrimidin-2-ylsilyl]benzoate.

Molecular Properties

Compound Namemethyl 3,5-bis(2,2-dimethylpropanoyloxy)-4-[di(propan-2-yl)-pyrimidin-2-ylsilyl]benzoate
PubChem CID57386981
Molecular FormulaC28H40N2O6Si
Molecular Weight528.72 g/mol
Exact Mass528.27
IUPAC Namemethyl 3,5-bis(2,2-dimethylpropanoyloxy)-4-[di(propan-2-yl)-pyrimidin-2-ylsilyl]benzoate
SMILESCOC(=O)c1cc(OC(=O)C(C)(C)C)c([Si](c2ncccn2)(C(C)C)C(C)C)c(OC(=O)C(C)(C)C)c1
InChIInChI=1S/C28H40N2O6Si/c1-17(2)37(18(3)4,26-29-13-12-14-30-26)22-20(35-24(32)27(5,6)7)15-19(23(31)34-11)16-21(22)36-25(33)28(8,9)10/h12-18H,1-11H3
InChIKeyOGNVVIAEYZJZJQ-UHFFFAOYSA-N
XLogP4.55
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.72
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Methyl 3-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-5-methoxybenzoate
CID 172092192
3-(Pyrimidin-2-yloxy)benzoic acid
CID 2763560
Ethyl 3-acetyloxy-4-pyrimidin-2-ylbenzoate
CID 49766399
[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]-4-fluorophenyl] 2,2-dimethylpropanoate
CID 135067045
[3-(2,2-Dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-5-fluorophenyl] 2,2-dimethylpropanoate
CID 135068093
3-pyrimidin-2-yloxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 2099265
[2-Oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethoxybenzoate
CID 2362295
[4-(2,2-Dimethylpropylideneamino)-5-fluoropyrimidin-2-yl] 3-methoxybenzoate
CID 70990462
Methyl 3-(2-chloro-5-fluoropyrimidin-4-yl)oxybenzoate
CID 118982953
Methyl 4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]benzoate
CID 168154925
[3-(2,2-Dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]phenyl] 2,2-dimethylpropanoate
CID 101562382

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-bis(2,2-dimethylpropanoyloxy)-4-[di(propan-2-yl)-pyrimidin-2-ylsilyl]benzoate?
The IUPAC name of methyl 3,5-bis(2,2-dimethylpropanoyloxy)-4-[di(propan-2-yl)-pyrimidin-2-ylsilyl]benzoate (CID 57386981) is methyl 3,5-bis(2,2-dimethylpropanoyloxy)-4-[di(propan-2-yl)-pyrimidin-2-ylsilyl]benzoate.
What is the SMILES notation for methyl 3,5-bis(2,2-dimethylpropanoyloxy)-4-[di(propan-2-yl)-pyrimidin-2-ylsilyl]benzoate?
The canonical SMILES for methyl 3,5-bis(2,2-dimethylpropanoyloxy)-4-[di(propan-2-yl)-pyrimidin-2-ylsilyl]benzoate is COC(=O)c1cc(OC(=O)C(C)(C)C)c([Si](c2ncccn2)(C(C)C)C(C)C)c(OC(=O)C(C)(C)C)c1.
What is the InChIKey of methyl 3,5-bis(2,2-dimethylpropanoyloxy)-4-[di(propan-2-yl)-pyrimidin-2-ylsilyl]benzoate?
The InChIKey is OGNVVIAEYZJZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O6Si/c1-17(2)37(18(3)4,26-29-13-12-14-30-26)22-20(35-24(32)27(5,6)7)15-19(23(31)34-11)16-21(22)36-25(33)28(8,9)10/h12-18H,1-11H3.
What are the key properties of methyl 3,5-bis(2,2-dimethylpropanoyloxy)-4-[di(propan-2-yl)-pyrimidin-2-ylsilyl]benzoate?
methyl 3,5-bis(2,2-dimethylpropanoyloxy)-4-[di(propan-2-yl)-pyrimidin-2-ylsilyl]benzoate has a molecular weight of 528.72 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-bis(2,2-dimethylpropanoyloxy)-4-[di(propan-2-yl)-pyrimidin-2-ylsilyl]benzoate is sourced from PubChem (CID 57386981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).