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6-(4-methylphenyl)-2-oxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
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ChemBase ID:
39805
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Molecular Formular:
C12H12N2O3
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Molecular Mass:
232.23528
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Monoisotopic Mass:
232.08479225
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SMILES and InChIs
SMILES:
C1(=CC(NC(=O)N1)c1ccc(cc1)C)C(=O)O
Canonical SMILES:
O=C1NC(=CC(N1)c1ccc(cc1)C)C(=O)O
InChI:
InChI=1S/C12H12N2O3/c1-7-2-4-8(5-3-7)9-6-10(11(15)16)14-12(17)13-9/h2-6,9H,1H3,(H,15,16)(H2,13,14,17)
InChIKey:
KQYYDIRBSOVKSK-UHFFFAOYSA-N
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Cite this record
CBID:39805 http://www.chembase.cn/molecule-39805.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-(4-methylphenyl)-2-oxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
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IUPAC Traditional name
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6-(4-methylphenyl)-2-oxo-3,6-dihydro-1H-pyrimidine-4-carboxylic acid
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Synonyms
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6-(4-Methylphenyl)-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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4.1515894
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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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-0.35641572
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LogD (pH = 7.4)
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-2.0576155
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Log P
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1.0081884
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Molar Refractivity
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62.4444 cm3
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Polarizability
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23.21979 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