(2Z)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-ylidene]acetonitrile

C23H39N3O5Si2 — CID 5469271

IUPAC(2Z)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-ylidene]acetonitrile
SMILESCC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)/C(=C\C#N)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H39N3O5Si2/c1-22(2,3)32(7,8)29-15-17-19(31-33(9,10)23(4,5)6)16(11-13-24)20(30-17)26-14-12-18(27)25-21(26)28/h11-12,14,17,19-20H,15H2,1-10H3,(H,25,27,28)/b16-11-
InChIKeyVJTQTLUPVICYOM-WJDWOHSUSA-N
MW493.75 g/mol
LogP4.30
Rot. Bonds6

About (2Z)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-ylidene]acetonitrile

(2Z)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-ylidene]acetonitrile (PubChem CID 5469271) has the molecular formula C23H39N3O5Si2 and a molecular weight of 493.75 g/mol. Its IUPAC name is (2Z)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-ylidene]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-ylidene]acetonitrile
PubChem CID5469271
Molecular FormulaC23H39N3O5Si2
Molecular Weight493.75 g/mol
Exact Mass493.24
IUPAC Name(2Z)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-ylidene]acetonitrile
SMILESCC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)/C(=C\C#N)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H39N3O5Si2/c1-22(2,3)32(7,8)29-15-17-19(31-33(9,10)23(4,5)6)16(11-13-24)20(30-17)26-14-12-18(27)25-21(26)28/h11-12,14,17,19-20H,15H2,1-10H3,(H,25,27,28)/b16-11-
InChIKeyVJTQTLUPVICYOM-WJDWOHSUSA-N
XLogP4.30
TPSA106.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.75
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-ylidene]acetonitrile
CID 5469825
1-[(2R,3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]pyrimidine-2,4-dione
CID 174010647
1-[(2R,4R,5R)-3,3-dibromo-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 141489547
(2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)-3,4,5-trihydroxyoxane-3-carbonitrile
CID 102222535
1-[(2R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174121059
1-[(2S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 57102324
[(2S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 6429500
1-[(2S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 57150410
[4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 174108056
[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 174108053
1-[(2S,3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chloro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 11783743
[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 101203363

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-ylidene]acetonitrile?
The IUPAC name of (2Z)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-ylidene]acetonitrile (CID 5469271) is (2Z)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-ylidene]acetonitrile.
What is the SMILES notation for (2Z)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-ylidene]acetonitrile?
The canonical SMILES for (2Z)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-ylidene]acetonitrile is CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)/C(=C\C#N)C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2Z)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-ylidene]acetonitrile?
The InChIKey is VJTQTLUPVICYOM-WJDWOHSUSA-N. The full InChI is InChI=1S/C23H39N3O5Si2/c1-22(2,3)32(7,8)29-15-17-19(31-33(9,10)23(4,5)6)16(11-13-24)20(30-17)26-14-12-18(27)25-21(26)28/h11-12,14,17,19-20H,15H2,1-10H3,(H,25,27,28)/b16-11-.
What are the key properties of (2Z)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-ylidene]acetonitrile?
(2Z)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-ylidene]acetonitrile has a molecular weight of 493.75 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-ylidene]acetonitrile is sourced from PubChem (CID 5469271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).