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1193-22-2 molecular structure
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6-amino-1,4-dihydropyrimidin-4-one

ChemBase ID: 286736
Molecular Formular: C4H5N3O
Molecular Mass: 111.102
Monoisotopic Mass: 111.0432618
SMILES and InChIs

SMILES:
O=c1cc([nH]cn1)N
Canonical SMILES:
O=c1nc[nH]c(c1)N
InChI:
InChI=1S/C4H5N3O/c5-3-1-4(8)7-2-6-3/h1-2H,(H3,5,6,7,8)
InChIKey:
HFMLLTVIMFEQRE-UHFFFAOYSA-N

Cite this record

CBID:286736 http://www.chembase.cn/molecule-286736.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-amino-1,4-dihydropyrimidin-4-one
IUPAC Traditional name
6-amino-1H-pyrimidin-4-one
Synonyms
4-Amino-6-hydroxypyrimidine
CAS Number
1193-22-2
MDL Number
MFCD00051502
PubChem SID
180672267
PubChem CID
70944

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD9426 Please log in.
Data Source Data ID
PubChem 70944 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.731281  H Acceptors
H Donor LogD (pH = 5.5) -1.3999885 
LogD (pH = 7.4) -1.3999872  Log P -1.3999853 
Molar Refractivity 37.5952 cm3 Polarizability 10.264828 Å3
Polar Surface Area 67.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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