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31408-17-0 molecular structure
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5-(4-methylphenyl)pyrimidine-2-carboxamide

ChemBase ID: 66391
Molecular Formular: C12H11N3O
Molecular Mass: 213.23524
Monoisotopic Mass: 213.09021199
SMILES and InChIs

SMILES:
c1(ncc(cn1)c1ccc(cc1)C)C(=O)N
Canonical SMILES:
NC(=O)c1ncc(cn1)c1ccc(cc1)C
InChI:
InChI=1S/C12H11N3O/c1-8-2-4-9(5-3-8)10-6-14-12(11(13)16)15-7-10/h2-7H,1H3,(H2,13,16)
InChIKey:
YCIKNIHJMGCPQH-UHFFFAOYSA-N

Cite this record

CBID:66391 http://www.chembase.cn/molecule-66391.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-methylphenyl)pyrimidine-2-carboxamide
IUPAC Traditional name
5-(4-methylphenyl)pyrimidine-2-carboxamide
Synonyms
5-p-Tolylpyrimidin-2-ylamine
CAS Number
31408-17-0
PubChem SID
162032129
PubChem CID
56763838

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
071795 external link Add to cart Please log in.
Data Source Data ID
PubChem 56763838 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.460108  H Acceptors
H Donor LogD (pH = 5.5) 1.6755418 
LogD (pH = 7.4) 1.6755394  Log P 1.6755419 
Molar Refractivity 61.639 cm3 Polarizability 24.103846 Å3
Polar Surface Area 68.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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