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1218790-01-2 molecular structure
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N-[(4-methoxyphenyl)methyl]-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

ChemBase ID: 292193
Molecular Formular: C18H24BN3O3
Molecular Mass: 341.21246
Monoisotopic Mass: 341.19107204
SMILES and InChIs

SMILES:
CC1(C)C(C)(C)OB(c2cnc(NCc3ccc(OC)cc3)nc2)O1
Canonical SMILES:
COc1ccc(cc1)CNc1ncc(cn1)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C18H24BN3O3/c1-17(2)18(3,4)25-19(24-17)14-11-21-16(22-12-14)20-10-13-6-8-15(23-5)9-7-13/h6-9,11-12H,10H2,1-5H3,(H,20,21,22)
InChIKey:
ZKEHIHHVZOMIFF-UHFFFAOYSA-N

Cite this record

CBID:292193 http://www.chembase.cn/molecule-292193.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(4-methoxyphenyl)methyl]-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
IUPAC Traditional name
N-[(4-methoxyphenyl)methyl]-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
Synonyms
N-(4-Methoxybenzyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CAS Number
1218790-01-2
MDL Number
MFCD15143596
PubChem SID
180677724
PubChem CID
53217154

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD239864 Please log in.
Data Source Data ID
PubChem 53217154 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.818018  H Acceptors
H Donor LogD (pH = 5.5) 3.545118 
LogD (pH = 7.4) 3.5452976  Log P 3.5453 
Molar Refractivity 93.593 cm3 Polarizability 37.30319 Å3
Polar Surface Area 65.5 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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INTERNET

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