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MFCD13562952 molecular structure
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2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

ChemBase ID: 50362
Molecular Formular: C10H15N3
Molecular Mass: 177.2462
Monoisotopic Mass: 177.1265975
SMILES and InChIs

SMILES:
n1c(ncc2c1CNC2)C(C)(C)C
Canonical SMILES:
CC(c1ncc2c(n1)CNC2)(C)C
InChI:
InChI=1S/C10H15N3/c1-10(2,3)9-12-5-7-4-11-6-8(7)13-9/h5,11H,4,6H2,1-3H3
InChIKey:
UVBVWJJOYADHPX-UHFFFAOYSA-N

Cite this record

CBID:50362 http://www.chembase.cn/molecule-50362.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
IUPAC Traditional name
2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
Synonyms
2-(tert-Butyl)-6,7-dihydro-5H-pyrrolo[3,4-d]-pyrimidine
MDL Number
MFCD13562952
PubChem SID
162055125
PubChem CID
55279414

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
053871 external link Add to cart Please log in.
Data Source Data ID
PubChem 55279414 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.385669  LogD (pH = 7.4) 1.3074085 
Log P 1.7709917  Molar Refractivity 52.3295 cm3
Polarizability 20.301123 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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