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1-[(4-chlorophenyl)methyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
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ChemBase ID:
40768
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Molecular Formular:
C12H8ClN3O2
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Molecular Mass:
261.66382
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Monoisotopic Mass:
261.03050419
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SMILES and InChIs
SMILES:
[nH]1c(=O)n(cc(c1=O)C#N)Cc1ccc(Cl)cc1
Canonical SMILES:
N#Cc1cn(Cc2ccc(cc2)Cl)c(=O)[nH]c1=O
InChI:
InChI=1S/C12H8ClN3O2/c13-10-3-1-8(2-4-10)6-16-7-9(5-14)11(17)15-12(16)18/h1-4,7H,6H2,(H,15,17,18)
InChIKey:
SFHZNPBFICHLCL-UHFFFAOYSA-N
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Cite this record
CBID:40768 http://www.chembase.cn/molecule-40768.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[(4-chlorophenyl)methyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
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IUPAC Traditional name
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1-[(4-chlorophenyl)methyl]-2,4-dioxo-3H-pyrimidine-5-carbonitrile
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Synonyms
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1-(4-Chlorobenzyl)-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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2.250355
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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-0.41350645
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LogD (pH = 7.4)
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-0.43391633
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Log P
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1.5087615
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Molar Refractivity
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65.337 cm3
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Polarizability
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24.613064 Å3
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Polar Surface Area
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73.2 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent