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1218789-33-3 molecular structure
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N-cyclopropyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

ChemBase ID: 807380
Molecular Formular: C13H20BN3O2
Molecular Mass: 261.1278
Monoisotopic Mass: 261.1648573
SMILES and InChIs

SMILES:
c1(cnc(nc1)NC1CC1)B1OC(C(O1)(C)C)(C)C
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1cnc(nc1)NC1CC1
InChI:
InChI=1S/C13H20BN3O2/c1-12(2)13(3,4)19-14(18-12)9-7-15-11(16-8-9)17-10-5-6-10/h7-8,10H,5-6H2,1-4H3,(H,15,16,17)
InChIKey:
QNCUDGRKLRQDMW-UHFFFAOYSA-N

Cite this record

CBID:807380 http://www.chembase.cn/molecule-807380.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-cyclopropyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
IUPAC Traditional name
N-cyclopropyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
Synonyms
N-CYCLOPROPYL-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIMIDIN-2-AMINE
CAS Number
1218789-33-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O25380 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O25380 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.311662  H Acceptors
H Donor LogD (pH = 5.5) 2.4174123 
LogD (pH = 7.4) 2.4175975  Log P 2.4176 
Molar Refractivity 69.7284 cm3 Polarizability 28.15298 Å3
Polar Surface Area 56.27 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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