3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

C22H40N2O4Si — CID 59760587

IUPAC3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCC[C@H]1O[C@@H](n2cc(C)c(=O)n(CCCCO[Si](C)(C)C(C)(C)C)c2=O)C[C@@H]1C
InChIInChI=1S/C22H40N2O4Si/c1-9-18-16(2)14-19(28-18)24-15-17(3)20(25)23(21(24)26)12-10-11-13-27-29(7,8)22(4,5)6/h15-16,18-19H,9-14H2,1-8H3/t16-,18+,19+/m0/s1
InChIKeyVBJDCXLZALQIBU-QXAKKESOSA-N
MW424.66 g/mol
LogP4.45
Rot. Bonds8

About 3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 59760587) has the molecular formula C22H40N2O4Si and a molecular weight of 424.66 g/mol. Its IUPAC name is 3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID59760587
Molecular FormulaC22H40N2O4Si
Molecular Weight424.66 g/mol
Exact Mass424.28
IUPAC Name3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCC[C@H]1O[C@@H](n2cc(C)c(=O)n(CCCCO[Si](C)(C)C(C)(C)C)c2=O)C[C@@H]1C
InChIInChI=1S/C22H40N2O4Si/c1-9-18-16(2)14-19(28-18)24-15-17(3)20(25)23(21(24)26)12-10-11-13-27-29(7,8)22(4,5)6/h15-16,18-19H,9-14H2,1-8H3/t16-,18+,19+/m0/s1
InChIKeyVBJDCXLZALQIBU-QXAKKESOSA-N
XLogP4.45
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.66
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-methylborinic acid
CID 162268214
1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-3-(2-hydroxyethyl)-5-methylpyrimidine-2,4-dione
CID 15958318
1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enyloxolan-2-yl]-5-methyl-3-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione
CID 10791833
methyl 2-[3-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]acetate
CID 15958332
3-[6-[3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]hexyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 137325512
3-(6-(18F)fluorohexyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 24985532
[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-3-nitro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] nitrate
CID 10647029
1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-3-(2-phenylsulfanylethyl)pyrimidine-2,4-dione
CID 11556856
1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 557070
3-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carbonitrile
CID 71574810
3-[5-[3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]pentyl]-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 137323642
3-(2-(18F)fluoroethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 16661562

Frequently Asked Questions

What is the IUPAC name of 3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 59760587) is 3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is CC[C@H]1O[C@@H](n2cc(C)c(=O)n(CCCCO[Si](C)(C)C(C)(C)C)c2=O)C[C@@H]1C.
What is the InChIKey of 3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is VBJDCXLZALQIBU-QXAKKESOSA-N. The full InChI is InChI=1S/C22H40N2O4Si/c1-9-18-16(2)14-19(28-18)24-15-17(3)20(25)23(21(24)26)12-10-11-13-27-29(7,8)22(4,5)6/h15-16,18-19H,9-14H2,1-8H3/t16-,18+,19+/m0/s1.
What are the key properties of 3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 424.66 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 59760587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).