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952183-65-2 molecular structure
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methyl 4-(4-tert-butylphenyl)-6-(2-methoxy-2-oxoethyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

ChemBase ID: 43550
Molecular Formular: C19H24N2O5
Molecular Mass: 360.40426
Monoisotopic Mass: 360.16852188
SMILES and InChIs

SMILES:
C1(=C(NC(=O)NC1c1ccc(C(C)(C)C)cc1)CC(=O)OC)C(=O)OC
Canonical SMILES:
COC(=O)C1=C(NC(=O)NC1c1ccc(cc1)C(C)(C)C)CC(=O)OC
InChI:
InChI=1S/C19H24N2O5/c1-19(2,3)12-8-6-11(7-9-12)16-15(17(23)26-5)13(10-14(22)25-4)20-18(24)21-16/h6-9,16H,10H2,1-5H3,(H2,20,21,24)
InChIKey:
CBISSMHETDWTGP-UHFFFAOYSA-N

Cite this record

CBID:43550 http://www.chembase.cn/molecule-43550.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(4-tert-butylphenyl)-6-(2-methoxy-2-oxoethyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
IUPAC Traditional name
methyl 4-(4-tert-butylphenyl)-6-(2-methoxy-2-oxoethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
Synonyms
methyl 4-[4-(tert-butyl)phenyl]-6-(2-methoxy-2-oxoethyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
Methyl 4-[4-(tert-butyl)phenyl]-6-(2-methoxy-2-oxoethyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Methyl 4-[4-(tert-butyl)phenyl]-6-(2-methoxy-2-oxo ethyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarbox
CAS Number
952183-65-2
MDL Number
MFCD09817439
PubChem SID
162048313
PubChem CID
24213840

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24213840 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.540054  H Acceptors
H Donor LogD (pH = 5.5) 1.9326328 
LogD (pH = 7.4) 1.9326301  Log P 1.9326328 
Molar Refractivity 96.1557 cm3 Polarizability 37.13013 Å3
Polar Surface Area 93.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
231 - 232 °C expand Show data source
231-232°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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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