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6-(naphthalen-1-yl)-2-oxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
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ChemBase ID:
39813
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Molecular Formular:
C15H12N2O3
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Molecular Mass:
268.26738
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Monoisotopic Mass:
268.08479225
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SMILES and InChIs
SMILES:
C1(=CC(NC(=O)N1)c1c2c(ccc1)cccc2)C(=O)O
Canonical SMILES:
O=C1NC(=CC(N1)c1cccc2c1cccc2)C(=O)O
InChI:
InChI=1S/C15H12N2O3/c18-14(19)13-8-12(16-15(20)17-13)11-7-3-5-9-4-1-2-6-10(9)11/h1-8,12H,(H,18,19)(H2,16,17,20)
InChIKey:
VYKSQCXDJUBCKW-UHFFFAOYSA-N
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Cite this record
CBID:39813 http://www.chembase.cn/molecule-39813.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-(naphthalen-1-yl)-2-oxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
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IUPAC Traditional name
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6-(naphthalen-1-yl)-2-oxo-3,6-dihydro-1H-pyrimidine-4-carboxylic acid
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Synonyms
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6-(1-Naphthyl)-2-oxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic acid
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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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4.248904
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H Acceptors
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3
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H Donor
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3
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LogD (pH = 5.5)
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0.21172763
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LogD (pH = 7.4)
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-1.5153489
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Log P
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1.4842436
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Molar Refractivity
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73.8534 cm3
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Polarizability
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28.91403 Å3
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Polar Surface Area
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78.43 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