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330796-24-2 molecular structure
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1-[4-chloro-3-(trifluoromethyl)phenyl]-3-{[3-(4-fluorophenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]methyl}urea

ChemBase ID: 164683
Molecular Formular: C23H15ClF4N4O2
Molecular Mass: 490.8374128
Monoisotopic Mass: 490.0819663
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(=O)n(c(n2)CNC(=O)Nc1ccc(c(c1)C(F)(F)F)Cl)c1ccc(cc1)F
Canonical SMILES:
O=C(Nc1ccc(c(c1)C(F)(F)F)Cl)NCc1nc2ccccc2c(=O)n1c1ccc(cc1)F
InChI:
InChI=1S/C23H15ClF4N4O2/c24-18-10-7-14(11-17(18)23(26,27)28)30-22(34)29-12-20-31-19-4-2-1-3-16(19)21(33)32(20)15-8-5-13(25)6-9-15/h1-11H,12H2,(H2,29,30,34)
InChIKey:
NYOXUHUPXGFHIB-UHFFFAOYSA-N

Cite this record

CBID:164683 http://www.chembase.cn/molecule-164683.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-{[3-(4-fluorophenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]methyl}urea
IUPAC Traditional name
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-{[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl}urea
Synonyms
N-[4-Chloro-3-(trifluoromethyl)phenyl]-N'-[[3-(4-fluorophenyl)-3,4-dihydro-4-oxo-2-quinazolinyl]methyl]urea
CAS Number
330796-24-2
PubChem SID
162258818
PubChem CID
9913498

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC C421960 external link Add to cart
PubChem 9913498 external link
Data Source Data ID Price
TRC
C421960 external link Add to cart Please log in.
Data Source Data ID
PubChem 9913498 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.300159  H Acceptors
H Donor LogD (pH = 5.5) 5.0820856 
LogD (pH = 7.4) 5.082085  Log P 5.082086 
Molar Refractivity 120.9944 cm3 Polarizability 43.14922 Å3
Polar Surface Area 73.8 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C421960 external link
A potent modulator of Hedgehog (Hh) protein function; a nanomolar Hh antagonist.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Chiang, C., et al.: Nature, 383, 407 (1996)
  • • Hahn, H., et al.: Cell, 85, 841 (1996)
  • • Johnson, R.L., et al.: Science, 272, 1668 (1996)
  • • St.-Jacques, B., et al.: Genes Dev., 13, 2072 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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