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112696-91-0 molecular structure
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2-methyl-1-N-[4-(pyridin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine

ChemBase ID: 160252
Molecular Formular: C16H15N5
Molecular Mass: 277.3238
Monoisotopic Mass: 277.13274551
SMILES and InChIs

SMILES:
n1ccc(nc1Nc1ccc(cc1C)N)c1cccnc1
Canonical SMILES:
Nc1ccc(c(c1)C)Nc1nccc(n1)c1cccnc1
InChI:
InChI=1S/C16H15N5/c1-11-9-13(17)4-5-14(11)20-16-19-8-6-15(21-16)12-3-2-7-18-10-12/h2-10H,17H2,1H3,(H,19,20,21)
InChIKey:
KTGVVCLIFBRODR-UHFFFAOYSA-N

Cite this record

CBID:160252 http://www.chembase.cn/molecule-160252.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-1-N-[4-(pyridin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine
IUPAC Traditional name
2-methyl-1-N-[4-(pyridin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine
Synonyms
N-(4-Amino-2-methylphenyl)-4-(3-pyridyl)-2-pyrimidineamine
3-Methyl-4-[4-(3-pyridyl)pyrimidin-2-ylamino]aniline
2-Methyl-N1-[4-(3-pyridinyl)-2-pyrimidinyl]-1,4-benzenediamine
CAS Number
112696-91-0
PubChem SID
162254387
PubChem CID
29921595

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A618225 external link Add to cart
PubChem 29921595 external link
Data Source Data ID Price
TRC
A618225 external link Add to cart Please log in.
Data Source Data ID
PubChem 29921595 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.996903  H Acceptors
H Donor LogD (pH = 5.5) 2.533027 
LogD (pH = 7.4) 2.6664174  Log P 2.668346 
Molar Refractivity 83.5034 cm3 Polarizability 32.26016 Å3
Polar Surface Area 76.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol (Sparingly) expand Show data source
Apperance
Dark Yellow to Orange Solid expand Show data source
Melting Point
180-184°C (dec.) expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A618225 external link
Intermediate in the preparation of Imatinib impurities.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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