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139539-63-2 molecular structure
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4,6-dimethoxypyrimidine-2-carbonitrile

ChemBase ID: 74305
Molecular Formular: C7H7N3O2
Molecular Mass: 165.14938
Monoisotopic Mass: 165.05382648
SMILES and InChIs

SMILES:
n1c(cc(nc1C#N)OC)OC
Canonical SMILES:
COc1cc(OC)nc(n1)C#N
InChI:
InChI=1S/C7H7N3O2/c1-11-6-3-7(12-2)10-5(4-8)9-6/h3H,1-2H3
InChIKey:
JKBOPKHTARFXNE-UHFFFAOYSA-N

Cite this record

CBID:74305 http://www.chembase.cn/molecule-74305.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,6-dimethoxypyrimidine-2-carbonitrile
IUPAC Traditional name
4,6-dimethoxypyrimidine-2-carbonitrile
Synonyms
2-Cyano-4,6-dimethoxypyrimidine
4,6-Dimethoxypyrimidine-2-carbonitrile 98%
CAS Number
139539-63-2
MDL Number
MFCD04972587
PubChem SID
162039224
PubChem CID
21466113

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR0831 external link Add to cart Please log in.
Data Source Data ID
PubChem 21466113 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4553028  LogD (pH = 7.4) 1.4553031 
Log P 1.4553031  Molar Refractivity 41.6582 cm3
Polarizability 15.499022 Å3 Polar Surface Area 68.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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