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5018-41-7 molecular structure
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6-chloro-5-methoxypyrimidin-4-amine

ChemBase ID: 288614
Molecular Formular: C5H6ClN3O
Molecular Mass: 159.57364
Monoisotopic Mass: 159.01993951
SMILES and InChIs

SMILES:
COc1c(Cl)ncnc1N
Canonical SMILES:
COc1c(N)ncnc1Cl
InChI:
InChI=1S/C5H6ClN3O/c1-10-3-4(6)8-2-9-5(3)7/h2H,1H3,(H2,7,8,9)
InChIKey:
AAJZJNHQPBMCFV-UHFFFAOYSA-N

Cite this record

CBID:288614 http://www.chembase.cn/molecule-288614.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-5-methoxypyrimidin-4-amine
IUPAC Traditional name
6-chloro-5-methoxypyrimidin-4-amine
Synonyms
4-Amino-6-chloro-5-methoxypyrimidine
CAS Number
5018-41-7
MDL Number
MFCD07787635
PubChem SID
180674145
PubChem CID
78721

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 78721 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.44106  H Acceptors
H Donor LogD (pH = 5.5) 0.47990885 
LogD (pH = 7.4) 0.48179352  Log P 0.48181763 
Molar Refractivity 40.0655 cm3 Polarizability 14.262906 Å3
Polar Surface Area 61.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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