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3435-28-7 molecular structure
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6-methylpyrimidin-4-amine

ChemBase ID: 67141
Molecular Formular: C5H7N3
Molecular Mass: 109.12918
Monoisotopic Mass: 109.06399724
SMILES and InChIs

SMILES:
c1nc(cc(n1)C)N
Canonical SMILES:
Cc1ncnc(c1)N
InChI:
InChI=1S/C5H7N3/c1-4-2-5(6)8-3-7-4/h2-3H,1H3,(H2,6,7,8)
InChIKey:
LAERIBHKDNBVOO-UHFFFAOYSA-N

Cite this record

CBID:67141 http://www.chembase.cn/molecule-67141.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methylpyrimidin-4-amine
IUPAC Traditional name
6-methyl-4-pyrimidinamine
Synonyms
6-methyl-4-pyrimidinamine
6-Methylpyrimidin-4-amine
CAS Number
3435-28-7
1134647-49-6
MDL Number
MFCD00188073
PubChem SID
162032877
PubChem CID
572852

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.8063072  LogD (pH = 7.4) -0.07947498 
Log P -0.053362798  Molar Refractivity 32.3277 cm3
Polarizability 11.441285 Å3 Polar Surface Area 51.8 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
186 - 188°C expand Show data source
Hydrophobicity(logP)
0.175 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
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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