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885100-76-5 molecular structure
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methyl 6-(4-fluorophenyl)-2-(methylsulfanyl)-4-(propan-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ChemBase ID: 173621
Molecular Formular: C16H19FN2O2S
Molecular Mass: 322.3976632
Monoisotopic Mass: 322.11512708
SMILES and InChIs

SMILES:
c1(ccc(cc1)C1=C(C(N=C(N1)SC)C(C)C)C(=O)OC)F
Canonical SMILES:
COC(=O)C1=C(NC(=NC1C(C)C)SC)c1ccc(cc1)F
InChI:
InChI=1S/C16H19FN2O2S/c1-9(2)13-12(15(20)21-3)14(19-16(18-13)22-4)10-5-7-11(17)8-6-10/h5-9,13H,1-4H3,(H,18,19)
InChIKey:
DJCGVJOZWRJIQV-UHFFFAOYSA-N

Cite this record

CBID:173621 http://www.chembase.cn/molecule-173621.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-(4-fluorophenyl)-2-(methylsulfanyl)-4-(propan-2-yl)-1,4-dihydropyrimidine-5-carboxylate
IUPAC Traditional name
methyl 4-(4-fluorophenyl)-6-isopropyl-2-(methylsulfanyl)-3,6-dihydropyrimidine-5-carboxylate
Synonyms
6-(4-Fluorophenyl)-1,4-dihydro-4-(1-methylethyl)-2-(methylthio)-5-pyrimidinecarboxylic acid Methyl Ester
Methyl 6-(4-Fluorophenyl)-4-isopropyl-2-methylthio-1,4-dihydropyrimidine-5-carboxylate
CAS Number
885100-76-5
PubChem SID
164229531
PubChem CID
71177124

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M303910 external link Add to cart
PubChem 71177124 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 71177124 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4374568  LogD (pH = 7.4) 3.7393029 
Log P 3.7449193  Molar Refractivity 87.197 cm3
Polarizability 33.230095 Å3 Polar Surface Area 50.69 Å2
Rotatable Bonds Lipinski's Rule of Five true 

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 - M303910 external link
An intermediate of Rosuvastatin (R700500).

REFERENCES

REFERENCES

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  • • Laufer, S., et al.: J. Med. Chem., 45, 2733 (2002)
  • • Palani, A., et al.: Bioorg. Med. Chem. Lett., 13, 709 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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