tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylate

C20H36N4O4Si — CID 153361698

IUPACtert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(O)cn2)CC(O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C20H36N4O4Si/c1-19(2,3)27-18(26)24-10-9-23(17-21-11-15(25)12-22-17)13-16(14-24)28-29(7,8)20(4,5)6/h11-12,16,25H,9-10,13-14H2,1-8H3
InChIKeyJATDOHSFEQLYTE-UHFFFAOYSA-N
MW424.62 g/mol
LogP3.63
Rot. Bonds3

About tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylate

tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylate (PubChem CID 153361698) has the molecular formula C20H36N4O4Si and a molecular weight of 424.62 g/mol. Its IUPAC name is tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylate
PubChem CID153361698
Molecular FormulaC20H36N4O4Si
Molecular Weight424.62 g/mol
Exact Mass424.25
IUPAC Nametert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(O)cn2)CC(O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C20H36N4O4Si/c1-19(2,3)27-18(26)24-10-9-23(17-21-11-15(25)12-22-17)13-16(14-24)28-29(7,8)20(4,5)6/h11-12,16,25H,9-10,13-14H2,1-8H3
InChIKeyJATDOHSFEQLYTE-UHFFFAOYSA-N
XLogP3.63
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.62
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate
CID 174041768
tert-butyl 4-(5-aminopyrimidin-2-yl)piperazine-1-carboxylate
CID 59464319
tert-butyl 2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]morpholine-4-carboxylate
CID 171493468
tert-butyl 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 140897250
tert-butyl 4-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperazine-1-carboxylate
CID 171493560
tert-butyl (3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-1-carboxylate
CID 135017355
tert-butyl N-[(3S)-1-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 165437491
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 159982570
tert-butyl 4-(5-aminopyrimidin-2-yl)-1,4-diazepane-1-carboxylate
CID 114518320
tert-butyl N-[1-(5-hydroxypyrimidin-2-yl)piperidin-3-yl]carbamate
CID 165437493
1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]piperidine-4-carboxylic acid
CID 155677799
tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxypiperazine-1-carboxylate
CID 162353748

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylate (CID 153361698) is tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(O)cn2)CC(O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylate?
The InChIKey is JATDOHSFEQLYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O4Si/c1-19(2,3)27-18(26)24-10-9-23(17-21-11-15(25)12-22-17)13-16(14-24)28-29(7,8)20(4,5)6/h11-12,16,25H,9-10,13-14H2,1-8H3.
What are the key properties of tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylate?
tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylate has a molecular weight of 424.62 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 153361698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).