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914349-42-1 molecular structure
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5-(3-methylphenyl)pyrimidin-2-amine

ChemBase ID: 290153
Molecular Formular: C11H11N3
Molecular Mass: 185.22514
Monoisotopic Mass: 185.09529737
SMILES and InChIs

SMILES:
Nc1ncc(c2cccc(C)c2)cn1
Canonical SMILES:
Cc1cccc(c1)c1cnc(nc1)N
InChI:
InChI=1S/C11H11N3/c1-8-3-2-4-9(5-8)10-6-13-11(12)14-7-10/h2-7H,1H3,(H2,12,13,14)
InChIKey:
GPJHSKNKONPSBW-UHFFFAOYSA-N

Cite this record

CBID:290153 http://www.chembase.cn/molecule-290153.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(3-methylphenyl)pyrimidin-2-amine
IUPAC Traditional name
5-(3-methylphenyl)pyrimidin-2-amine
Synonyms
5-(m-Tolyl)pyrimidin-2-amine
CAS Number
914349-42-1
MDL Number
MFCD05864793
PubChem SID
180675684
PubChem CID
45036841

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD228157 Please log in.
Data Source Data ID
PubChem 45036841 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.79698  H Acceptors
H Donor LogD (pH = 5.5) 2.0583436 
LogD (pH = 7.4) 2.0602183  Log P 2.0602422 
Molar Refractivity 57.5461 cm3 Polarizability 22.440344 Å3
Polar Surface Area 51.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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