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61310-40-5 molecular structure
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4-amino-2-(pyridin-4-yl)pyrimidine-5-carbonitrile

ChemBase ID: 86080
Molecular Formular: C10H7N5
Molecular Mass: 197.19608
Monoisotopic Mass: 197.07014525
SMILES and InChIs

SMILES:
n1c(c(cnc1c1ccncc1)C#N)N
Canonical SMILES:
N#Cc1cnc(nc1N)c1ccncc1
InChI:
InChI=1S/C10H7N5/c11-5-8-6-14-10(15-9(8)12)7-1-3-13-4-2-7/h1-4,6H,(H2,12,14,15)
InChIKey:
DHNOAUDHLPLXQG-UHFFFAOYSA-N

Cite this record

CBID:86080 http://www.chembase.cn/molecule-86080.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-2-(pyridin-4-yl)pyrimidine-5-carbonitrile
IUPAC Traditional name
4-amino-2-(pyridin-4-yl)pyrimidine-5-carbonitrile
Synonyms
4-amino-2-(4-pyridyl)pyrimidine-5-carbonitrile
4-Amino-2-(pyridin-4-yl)pyrimidine-5-carbonitrile
CAS Number
61310-40-5
MDL Number
MFCD00173701
PubChem SID
162073196
PubChem CID
6710840

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6710840 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.331871  H Acceptors
H Donor LogD (pH = 5.5) 0.86120325 
LogD (pH = 7.4) 0.86354065  Log P 0.8635705 
Molar Refractivity 66.712 cm3 Polarizability 20.88844 Å3
Polar Surface Area 88.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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