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1190423-36-9 molecular structure
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tert-butyl N-[(tert-butoxy)carbonyl]-N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]carbamate

ChemBase ID: 290750
Molecular Formular: C20H32BN3O6
Molecular Mass: 421.29558
Monoisotopic Mass: 421.23841616
SMILES and InChIs

SMILES:
O=C(N(c1ncc(B2OC(C)(C)C(O2)(C)C)cn1)C(=O)OC(C)(C)C)OC(C)(C)C
Canonical SMILES:
O=C(N(c1ncc(cn1)B1OC(C(O1)(C)C)(C)C)C(=O)OC(C)(C)C)OC(C)(C)C
InChI:
InChI=1S/C20H32BN3O6/c1-17(2,3)27-15(25)24(16(26)28-18(4,5)6)14-22-11-13(12-23-14)21-29-19(7,8)20(9,10)30-21/h11-12H,1-10H3
InChIKey:
SJJXYKAZGIJVQP-UHFFFAOYSA-N

Cite this record

CBID:290750 http://www.chembase.cn/molecule-290750.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(tert-butoxy)carbonyl]-N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]carbamate
IUPAC Traditional name
tert-butyl N-(tert-butoxycarbonyl)-N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]carbamate
Synonyms
2-(N,N-BisBoc-amino)pyrimidine-5-boronic acid, pinacol ester
CAS Number
1190423-36-9
PubChem SID
180676281
PubChem CID
11977092

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Bide Pharmatech
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Data Source Data ID
PubChem 11977092 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.2127  LogD (pH = 7.4) 4.2127 
Log P 4.2127  Molar Refractivity 105.8299 cm3
Polarizability 43.348972 Å3 Polar Surface Area 100.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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