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MFCD03407808 molecular structure
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2-(pyridin-4-yl)-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one

ChemBase ID: 270037
Molecular Formular: C12H11N3O
Molecular Mass: 213.23524
Monoisotopic Mass: 213.09021199
SMILES and InChIs

SMILES:
[nH]1c(=O)c2c(nc1c1ccncc1)CCC2
Canonical SMILES:
O=c1[nH]c(nc2c1CCC2)c1ccncc1
InChI:
InChI=1S/C12H11N3O/c16-12-9-2-1-3-10(9)14-11(15-12)8-4-6-13-7-5-8/h4-7H,1-3H2,(H,14,15,16)
InChIKey:
HVOGCAVHAOBXEK-UHFFFAOYSA-N

Cite this record

CBID:270037 http://www.chembase.cn/molecule-270037.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(pyridin-4-yl)-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
IUPAC Traditional name
2-(pyridin-4-yl)-3H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
Synonyms
2-(pyridin-4-yl)-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
MDL Number
MFCD03407808
PubChem SID
164325947
PubChem CID
50990312

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-68702 external link Add to cart Please log in.
Data Source Data ID
PubChem 50990312 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.3061075  H Acceptors
H Donor LogD (pH = 5.5) 0.7789776 
LogD (pH = 7.4) 0.7837284  Log P 0.78383774 
Molar Refractivity 60.7613 cm3 Polarizability 22.54524 Å3
Polar Surface Area 54.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.453 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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