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1240390-28-6 molecular structure
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2,4-dichloropyrimidine-5-carboxamide

ChemBase ID: 71447
Molecular Formular: C5H3Cl2N3O
Molecular Mass: 192.00282
Monoisotopic Mass: 190.96531709
SMILES and InChIs

SMILES:
c1(nc(c(cn1)C(=O)N)Cl)Cl
Canonical SMILES:
Clc1ncc(c(n1)Cl)C(=O)N
InChI:
InChI=1S/C5H3Cl2N3O/c6-3-2(4(8)11)1-9-5(7)10-3/h1H,(H2,8,11)
InChIKey:
OACCNUGECQQVLB-UHFFFAOYSA-N

Cite this record

CBID:71447 http://www.chembase.cn/molecule-71447.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dichloropyrimidine-5-carboxamide
IUPAC Traditional name
2,4-dichloropyrimidine-5-carboxamide
Synonyms
2,4-Dichloropyrimidine-5-carboxamide
2,4-Dichloropyrimidine-5-carboxylic acid amide
CAS Number
1240390-28-6
MDL Number
MFCD16658133
PubChem SID
162037037
PubChem CID
21223080

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.39303  H Acceptors
H Donor LogD (pH = 5.5) 0.63314843 
LogD (pH = 7.4) 0.63318735  Log P 0.63314795 
Molar Refractivity 43.1654 cm3 Polarizability 15.581381 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
Purity
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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