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1749-68-4 molecular structure
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2-amino-5-methylpyrimidine-4,6-diol

ChemBase ID: 81900
Molecular Formular: C5H7N3O2
Molecular Mass: 141.12798
Monoisotopic Mass: 141.05382648
SMILES and InChIs

SMILES:
n1c(c(c(nc1N)O)C)O
Canonical SMILES:
Nc1nc(O)c(c(n1)O)C
InChI:
InChI=1S/C5H7N3O2/c1-2-3(9)7-5(6)8-4(2)10/h1H3,(H4,6,7,8,9,10)
InChIKey:
OTFOORSARCXWKK-UHFFFAOYSA-N

Cite this record

CBID:81900 http://www.chembase.cn/molecule-81900.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-5-methylpyrimidine-4,6-diol
6-chloro-2-methylpyrimidin-4-amine
IUPAC Traditional name
2-amino-5-methylpyrimidine-4,6-diol
6-chloro-2-methylpyrimidin-4-amine
Synonyms
2-amino-5-methylpyrimidine-4,6-diol
2-AMINO-4,6-DIHYDROXY-5-METHYLPYRIMIDINE
4-Amino-6-chloro-2-methylpyrimidine
CAS Number
1749-68-4
6627-65-2
55477-35-5
MDL Number
MFCD00023257
PubChem SID
162069019
PubChem CID
81111

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 81111 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.507028  H Acceptors
H Donor LogD (pH = 5.5) 0.9947978 
LogD (pH = 7.4) 0.99479795  Log P 0.99480134 
Molar Refractivity 36.9987 cm3 Polarizability 12.768787 Å3
Polar Surface Area 92.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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