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3680-71-5 molecular structure
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1H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one

ChemBase ID: 293465
Molecular Formular: C6H5N3O
Molecular Mass: 135.1234
Monoisotopic Mass: 135.0432618
SMILES and InChIs

SMILES:
c1c[nH]c2c1c(=O)nc[nH]2
Canonical SMILES:
O=c1nc[nH]c2c1cc[nH]2
InChI:
InChI=1S/C6H5N3O/c10-6-4-1-2-7-5(4)8-3-9-6/h1-3H,(H2,7,8,9,10)
InChIKey:
FBMZEITWVNHWJW-UHFFFAOYSA-N

Cite this record

CBID:293465 http://www.chembase.cn/molecule-293465.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
IUPAC Traditional name
1H,7H-pyrrolo[2,3-d]pyrimidin-4-one
Synonyms
3,7-Dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
CAS Number
3680-71-5
MDL Number
MFCD08445809
PubChem SID
180678996
PubChem CID
96194

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD28514 Please log in.
Data Source Data ID
PubChem 96194 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.051655  H Acceptors
H Donor LogD (pH = 5.5) 0.4103621 
LogD (pH = 7.4) 0.3288848  Log P 0.41152772 
Molar Refractivity 36.4781 cm3 Polarizability 12.943728 Å3
Polar Surface Area 57.25 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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