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63211-98-3 molecular structure
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2-chloro-6-methylpyrimidine-4,5-diamine

ChemBase ID: 73804
Molecular Formular: C5H7ClN4
Molecular Mass: 158.58888
Monoisotopic Mass: 158.03592392
SMILES and InChIs

SMILES:
n1c(nc(c(c1N)N)C)Cl
Canonical SMILES:
Clc1nc(C)c(c(n1)N)N
InChI:
InChI=1S/C5H7ClN4/c1-2-3(7)4(8)10-5(6)9-2/h7H2,1H3,(H2,8,9,10)
InChIKey:
KSGKEVCHVYUUDN-UHFFFAOYSA-N

Cite this record

CBID:73804 http://www.chembase.cn/molecule-73804.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-6-methylpyrimidine-4,5-diamine
IUPAC Traditional name
2-chloro-6-methylpyrimidine-4,5-diamine
Synonyms
2-chloro-6-methylpyrimidine-4,5-diamine
2-Chloro-6-methylpyrimidine-4,5-diamine
2-Chloro-4,5-diamino-6-methylpyrimidine 95+%
CAS Number
63211-98-3
MDL Number
MFCD01764685
PubChem SID
162038723
PubChem CID
275295

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 275295 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.020914955  LogD (pH = 7.4) 0.02619386 
Log P 0.026261592  Molar Refractivity 42.5267 cm3
Polarizability 14.644577 Å3 Polar Surface Area 77.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
250(dec.)°C expand Show data source
Storage Warning
Toxic/Harmful expand Show data source
Purity
95% expand Show data source
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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