tert-butyl-[[(2S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-6-yl]methoxy]-diphenylsilane

C41H54N3O2Si2+ — CID 24787035

IUPACtert-butyl-[[(2S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-6-yl]methoxy]-diphenylsilane
SMILESCC(C)(C)[Si](OC[C@@H]1CC[N+]2=C(NCC[C@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H53N3O2Si2/c1-40(2,3)47(35-19-11-7-12-20-35,36-21-13-8-14-22-36)45-31-33-28-30-44-34(27-29-42-39(44)43-33)32-46-48(41(4,5)6,37-23-15-9-16-24-37)38-25-17-10-18-26-38/h7-26,33-34H,27-32H2,1-6H3,(H,42,43)/p+1/t33-,34-/m0/s1
InChIKeyNQUBAFZTYAMYJW-HEVIKAOCSA-O
MW677.07 g/mol
LogP5.23
Rot. Bonds10

About tert-butyl-[[(2S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-6-yl]methoxy]-diphenylsilane

tert-butyl-[[(2S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-6-yl]methoxy]-diphenylsilane (PubChem CID 24787035) has the molecular formula C41H54N3O2Si2+ and a molecular weight of 677.07 g/mol. Its IUPAC name is tert-butyl-[[(2S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-6-yl]methoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[[(2S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-6-yl]methoxy]-diphenylsilane
PubChem CID24787035
Molecular FormulaC41H54N3O2Si2+
Molecular Weight677.07 g/mol
Exact Mass676.37
IUPAC Nametert-butyl-[[(2S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-6-yl]methoxy]-diphenylsilane
SMILESCC(C)(C)[Si](OC[C@@H]1CC[N+]2=C(NCC[C@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H53N3O2Si2/c1-40(2,3)47(35-19-11-7-12-20-35,36-21-13-8-14-22-36)45-31-33-28-30-44-34(27-29-42-39(44)43-33)32-46-48(41(4,5)6,37-23-15-9-16-24-37)38-25-17-10-18-26-38/h7-26,33-34H,27-32H2,1-6H3,(H,42,43)/p+1/t33-,34-/m0/s1
InChIKeyNQUBAFZTYAMYJW-HEVIKAOCSA-O
XLogP5.23
TPSA45.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.07
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methanamine
CID 73101123
5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-one
CID 58011546
tert-butyl-[[(3R)-morpholin-3-yl]methoxy]-diphenylsilane;hydrochloride
CID 131732786
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 74035630
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 174251063
tert-butyl-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]methoxy]-diphenylsilane
CID 102242282
[(3S,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-yl]methanol
CID 178119164
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-one
CID 14862243
tert-butyl-[(2-methylcyclopentyl)methoxy]-diphenylsilane
CID 123161962
cis-(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde;cis-(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde
CID 162119958
tert-butyl-[(2,6-dimethoxycyclohexa-2,5-dien-1-yl)methoxy]-diphenylsilane
CID 603410
[(1R,2R)-2-(bromomethyl)cyclopentyl]methoxy-tert-butyl-diphenylsilane
CID 171429782

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(2S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-6-yl]methoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[[(2S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-6-yl]methoxy]-diphenylsilane (CID 24787035) is tert-butyl-[[(2S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-6-yl]methoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[[(2S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-6-yl]methoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[[(2S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-6-yl]methoxy]-diphenylsilane is CC(C)(C)[Si](OC[C@@H]1CC[N+]2=C(NCC[C@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl-[[(2S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-6-yl]methoxy]-diphenylsilane?
The InChIKey is NQUBAFZTYAMYJW-HEVIKAOCSA-O. The full InChI is InChI=1S/C41H53N3O2Si2/c1-40(2,3)47(35-19-11-7-12-20-35,36-21-13-8-14-22-36)45-31-33-28-30-44-34(27-29-42-39(44)43-33)32-46-48(41(4,5)6,37-23-15-9-16-24-37)38-25-17-10-18-26-38/h7-26,33-34H,27-32H2,1-6H3,(H,42,43)/p+1/t33-,34-/m0/s1.
What are the key properties of tert-butyl-[[(2S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-6-yl]methoxy]-diphenylsilane?
tert-butyl-[[(2S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-6-yl]methoxy]-diphenylsilane has a molecular weight of 677.07 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(2S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-6-yl]methoxy]-diphenylsilane is sourced from PubChem (CID 24787035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).