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MFCD06796397 molecular structure
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2-amino-5-butyl-6-methoxypyrimidin-4-ol

ChemBase ID: 92971
Molecular Formular: C9H15N3O2
Molecular Mass: 197.2343
Monoisotopic Mass: 197.11642674
SMILES and InChIs

SMILES:
n1c(nc(c(c1OC)CCCC)O)N
Canonical SMILES:
CCCCc1c(O)nc(nc1OC)N
InChI:
InChI=1S/C9H15N3O2/c1-3-4-5-6-7(13)11-9(10)12-8(6)14-2/h3-5H2,1-2H3,(H3,10,11,12,13)
InChIKey:
RVFKKNKVXKHESH-UHFFFAOYSA-N

Cite this record

CBID:92971 http://www.chembase.cn/molecule-92971.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-5-butyl-6-methoxypyrimidin-4-ol
IUPAC Traditional name
2-amino-5-butyl-6-methoxypyrimidin-4-ol
Synonyms
2-Amino-5-(but-1-yl)-6-methoxypyrimidin-4-ol
2-Amino-5-(but-1-yl)-4-hydroxy-6-methoxypyrimidine
MDL Number
MFCD06796397
PubChem SID
162079669
PubChem CID
2735380

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR9866 external link Add to cart Please log in.
Data Source Data ID
PubChem 2735380 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.366988  H Acceptors
H Donor LogD (pH = 5.5) 2.4739966 
LogD (pH = 7.4) 2.4743958  Log P 2.4744015 
Molar Refractivity 55.284 cm3 Polarizability 20.130726 Å3
Polar Surface Area 81.26 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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