tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-formyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate

C36H53N5O7Si — CID 90425484

IUPACtert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-formyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate
SMILESCc1noc(C)c1-c1nc(-c2cccc(OCC(CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)c2)nc(NC2CCOCC2)c1C=O
InChIInChI=1S/C36H53N5O7Si/c1-23-30(24(2)47-40-23)31-29(21-42)33(37-26-15-17-44-18-16-26)39-32(38-31)25-13-12-14-27(19-25)45-22-28(48-49(10,11)36(6,7)8)20-41(9)34(43)46-35(3,4)5/h12-14,19,21,26,28H,15-18,20,22H2,1-11H3,(H,37,38,39)
InChIKeyIAPMPJUYCGGFIR-UHFFFAOYSA-N
MW695.93 g/mol
LogP7.45
Rot. Bonds12

About tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-formyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate

tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-formyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate (PubChem CID 90425484) has the molecular formula C36H53N5O7Si and a molecular weight of 695.93 g/mol. Its IUPAC name is tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-formyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-formyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate
PubChem CID90425484
Molecular FormulaC36H53N5O7Si
Molecular Weight695.93 g/mol
Exact Mass695.37
IUPAC Nametert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-formyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate
SMILESCc1noc(C)c1-c1nc(-c2cccc(OCC(CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)c2)nc(NC2CCOCC2)c1C=O
InChIInChI=1S/C36H53N5O7Si/c1-23-30(24(2)47-40-23)31-29(21-42)33(37-26-15-17-44-18-16-26)39-32(38-31)25-13-12-14-27(19-25)45-22-28(48-49(10,11)36(6,7)8)20-41(9)34(43)46-35(3,4)5/h12-14,19,21,26,28H,15-18,20,22H2,1-11H3,(H,37,38,39)
InChIKeyIAPMPJUYCGGFIR-UHFFFAOYSA-N
XLogP7.45
TPSA138.14 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.93
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-formyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-formyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate (CID 90425484) is tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-formyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-formyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-formyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate is Cc1noc(C)c1-c1nc(-c2cccc(OCC(CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)c2)nc(NC2CCOCC2)c1C=O.
What is the InChIKey of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-formyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate?
The InChIKey is IAPMPJUYCGGFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N5O7Si/c1-23-30(24(2)47-40-23)31-29(21-42)33(37-26-15-17-44-18-16-26)39-32(38-31)25-13-12-14-27(19-25)45-22-28(48-49(10,11)36(6,7)8)20-41(9)34(43)46-35(3,4)5/h12-14,19,21,26,28H,15-18,20,22H2,1-11H3,(H,37,38,39).
What are the key properties of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-formyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate?
tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-formyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate has a molecular weight of 695.93 g/mol, XLogP of 7.45, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-formyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate is sourced from PubChem (CID 90425484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).