ethyl 4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]-1-methylcyclohex-3-ene-1-carboxylate

C21H34N2O3Si — CID 151792264

IUPACethyl 4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]-1-methylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(C)CC=C(c2nccc(CO[Si](C)(C)C(C)(C)C)n2)CC1
InChIInChI=1S/C21H34N2O3Si/c1-8-25-19(24)21(5)12-9-16(10-13-21)18-22-14-11-17(23-18)15-26-27(6,7)20(2,3)4/h9,11,14H,8,10,12-13,15H2,1-7H3
InChIKeyRWWCEFYRVAIFQZ-UHFFFAOYSA-N
MW390.60 g/mol
LogP5.14
Rot. Bonds6

About ethyl 4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]-1-methylcyclohex-3-ene-1-carboxylate

ethyl 4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]-1-methylcyclohex-3-ene-1-carboxylate (PubChem CID 151792264) has the molecular formula C21H34N2O3Si and a molecular weight of 390.60 g/mol. Its IUPAC name is ethyl 4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]-1-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]-1-methylcyclohex-3-ene-1-carboxylate
PubChem CID151792264
Molecular FormulaC21H34N2O3Si
Molecular Weight390.60 g/mol
Exact Mass390.23
IUPAC Nameethyl 4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]-1-methylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(C)CC=C(c2nccc(CO[Si](C)(C)C(C)(C)C)n2)CC1
InChIInChI=1S/C21H34N2O3Si/c1-8-25-19(24)21(5)12-9-16(10-13-21)18-22-14-11-17(23-18)15-26-27(6,7)20(2,3)4/h9,11,14H,8,10,12-13,15H2,1-7H3
InChIKeyRWWCEFYRVAIFQZ-UHFFFAOYSA-N
XLogP5.14
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.60
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]-1-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]-1-methylcyclohex-3-ene-1-carboxylate (CID 151792264) is ethyl 4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]-1-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]-1-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]-1-methylcyclohex-3-ene-1-carboxylate is CCOC(=O)C1(C)CC=C(c2nccc(CO[Si](C)(C)C(C)(C)C)n2)CC1.
What is the InChIKey of ethyl 4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]-1-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is RWWCEFYRVAIFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3Si/c1-8-25-19(24)21(5)12-9-16(10-13-21)18-22-14-11-17(23-18)15-26-27(6,7)20(2,3)4/h9,11,14H,8,10,12-13,15H2,1-7H3.
What are the key properties of ethyl 4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]-1-methylcyclohex-3-ene-1-carboxylate?
ethyl 4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]-1-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 390.60 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]-1-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 151792264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).