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MFCD13562951 molecular structure
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2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

ChemBase ID: 50361
Molecular Formular: C8H11N3
Molecular Mass: 149.19304
Monoisotopic Mass: 149.09529737
SMILES and InChIs

SMILES:
n1c2c(cnc1CC)CNC2
Canonical SMILES:
CCc1ncc2c(n1)CNC2
InChI:
InChI=1S/C8H11N3/c1-2-8-10-4-6-3-9-5-7(6)11-8/h4,9H,2-3,5H2,1H3
InChIKey:
QZSKCCGHFJFUOS-UHFFFAOYSA-N

Cite this record

CBID:50361 http://www.chembase.cn/molecule-50361.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
IUPAC Traditional name
2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
Synonyms
2-Ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
MDL Number
MFCD13562951
PubChem SID
162055124
PubChem CID
55279413

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
053870 external link Add to cart Please log in.
Data Source Data ID
PubChem 55279413 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.5228277  LogD (pH = 7.4) 0.17335474 
Log P 0.644416  Molar Refractivity 43.254 cm3
Polarizability 16.616066 Å3 Polar Surface Area 37.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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