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162254422 molecular structure
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2-(2-aminopropan-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-(2H3)methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide

ChemBase ID: 160287
Molecular Formular: C16H19FN4O3
Molecular Mass: 334.3454632
Monoisotopic Mass: 334.14411871
SMILES and InChIs

SMILES:
n1(c(nc(c(c1=O)O)C(=O)NCc1ccc(cc1)F)C(N)(C)C)C
Canonical SMILES:
Fc1ccc(cc1)CNC(=O)c1nc(n(c(=O)c1O)C)C(N)(C)C
InChI:
InChI=1S/C16H19FN4O3/c1-16(2,18)15-20-11(12(22)14(24)21(15)3)13(23)19-8-9-4-6-10(17)7-5-9/h4-7,22H,8,18H2,1-3H3,(H,19,23)
InChIKey:
AQLZTHZLYFFVIJ-UHFFFAOYSA-N

Cite this record

CBID:160287 http://www.chembase.cn/molecule-160287.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-aminopropan-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-(2H3)methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
IUPAC Traditional name
2-(2-aminopropan-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-(2H3)methyl-6-oxopyrimidine-4-carboxamide
Synonyms
2-(1-Amino-1-methylethyl)-N-[(4-fluorophenyl)methyl]-1,6-dihydro-5-hydroxy-1-(methyl-d3)-6-oxo-4-pyrimidinecarboxamide
2-(1-Amino-1-methylethyl)-N-(4-fluorobenzyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide-d3
PubChem SID
162254422
PubChem CID
57369141

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A616152 external link Add to cart
PubChem 57369141 external link
Data Source Data ID Price
TRC
A616152 external link Add to cart Please log in.
Data Source Data ID
PubChem 57369141 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.099522  H Acceptors
H Donor LogD (pH = 5.5) -1.9047748 
LogD (pH = 7.4) -1.3990043  Log P -1.3730149 
Molar Refractivity 87.6339 cm3 Polarizability 32.801697 Å3
Polar Surface Area 108.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
White Solid (Powder) expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A616152 external link
An labelled intermediate in the preparation of labelled HIV-integrase inhibitors

REFERENCES

REFERENCES

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  • • Summa, V., et al.: J. Med. Chem., 51, 5843 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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