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518048-02-7 molecular structure
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benzyl N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl]carbamate

ChemBase ID: 161545
Molecular Formular: C24H25FN4O5
Molecular Mass: 468.4775032
Monoisotopic Mass: 468.18089814
SMILES and InChIs

SMILES:
n1(c(nc(c(c1=O)O)C(=O)NCc1ccc(cc1)F)C(NC(=O)OCc1ccccc1)(C)C)C
Canonical SMILES:
O=C(NC(c1nc(C(=O)NCc2ccc(cc2)F)c(c(=O)n1C)O)(C)C)OCc1ccccc1
InChI:
InChI=1S/C24H25FN4O5/c1-24(2,28-23(33)34-14-16-7-5-4-6-8-16)22-27-18(19(30)21(32)29(22)3)20(31)26-13-15-9-11-17(25)12-10-15/h4-12,30H,13-14H2,1-3H3,(H,26,31)(H,28,33)
InChIKey:
YSQDMQRPJOGQNV-UHFFFAOYSA-N

Cite this record

CBID:161545 http://www.chembase.cn/molecule-161545.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl]carbamate
IUPAC Traditional name
benzyl N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl)propan-2-yl]carbamate
Synonyms
N-[1-[4-[[[(4-Fluorophenyl)methyl]amino]carbonyl]-1,6-dihydro-5-hydroxy-1-methyl-6-oxo-2-pyrimidinyl]-1-methylethyl]-carbamic Acid Phenylmethyl Ester
Benzyl [1-[4-[[(4-Fluorobenzyl)amino]carbonyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl]-1-methylethyl]carbamate
CAS Number
518048-02-7
PubChem SID
162255680
PubChem CID
54725153

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B276590 external link Add to cart
PubChem 54725153 external link
Data Source Data ID Price
TRC
B276590 external link Add to cart Please log in.
Data Source Data ID
PubChem 54725153 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.9928308  H Acceptors
H Donor LogD (pH = 5.5) 2.4982877 
LogD (pH = 7.4) 1.1987236  Log P 2.619314 
Molar Refractivity 123.3139 cm3 Polarizability 46.456688 Å3
Polar Surface Area 120.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
DMSO expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
167-170°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B276590 external link
An intermediate in the preparation of HIV-integrase inhibitors

REFERENCES

REFERENCES

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PATENTS

PATENTS

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