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330785-81-4 molecular structure
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ethyl 4-{[(3-chloro-4-methoxyphenyl)methyl]amino}-2-(methylsulfanyl)pyrimidine-5-carboxylate

ChemBase ID: 89322
Molecular Formular: C16H18ClN3O3S
Molecular Mass: 367.85042
Monoisotopic Mass: 367.07574013
SMILES and InChIs

SMILES:
n1c(c(cnc1SC)C(=O)OCC)NCc1cc(c(cc1)OC)Cl
Canonical SMILES:
CCOC(=O)c1cnc(nc1NCc1ccc(c(c1)Cl)OC)SC
InChI:
InChI=1S/C16H18ClN3O3S/c1-4-23-15(21)11-9-19-16(24-3)20-14(11)18-8-10-5-6-13(22-2)12(17)7-10/h5-7,9H,4,8H2,1-3H3,(H,18,19,20)
InChIKey:
WLOQDGSMJNYRRC-UHFFFAOYSA-N

Cite this record

CBID:89322 http://www.chembase.cn/molecule-89322.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-{[(3-chloro-4-methoxyphenyl)methyl]amino}-2-(methylsulfanyl)pyrimidine-5-carboxylate
IUPAC Traditional name
ethyl 4-{[(3-chloro-4-methoxyphenyl)methyl]amino}-2-(methylsulfanyl)pyrimidine-5-carboxylate
Synonyms
Ethyl 4-[(3-chloro-4-methoxybenzyl)amino]-2-(methylsulphanyl)pyrimidine-5-carboxylate
4-[(3-Chloro-4-methoxybenzyl)amino]-5-(ethoxycarbonyl)-2-(methylthio)pyrimidine
Ethyl 4-[(3-chloro-4-methoxybenzyl)amino]-2-(methylthio)pyrimidine-5-carboxylate
CAS Number
330785-81-4
PubChem SID
162076202
PubChem CID
22025927

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR48263 external link Add to cart Please log in.
Data Source Data ID
PubChem 22025927 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.264371  H Acceptors
H Donor LogD (pH = 5.5) 4.5905485 
LogD (pH = 7.4) 4.604919  Log P 4.605106 
Molar Refractivity 98.589 cm3 Polarizability 36.74868 Å3
Polar Surface Area 73.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
86°C expand Show data source
Storage Warning
Harmful expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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