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912556-91-3 molecular structure
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N-(3-chloro-4-fluorophenyl)-6-(3-chloropropoxy)-7-methoxyquinazolin-4-amine

ChemBase ID: 293189
Molecular Formular: C18H16Cl2FN3O2
Molecular Mass: 396.2429432
Monoisotopic Mass: 395.06036035
SMILES and InChIs

SMILES:
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCl
Canonical SMILES:
ClCCCOc1cc2c(ncnc2cc1OC)Nc1ccc(c(c1)Cl)F
InChI:
InChI=1S/C18H16Cl2FN3O2/c1-25-16-9-15-12(8-17(16)26-6-2-5-19)18(23-10-22-15)24-11-3-4-14(21)13(20)7-11/h3-4,7-10H,2,5-6H2,1H3,(H,22,23,24)
InChIKey:
LYHIGZLXZKJTPS-UHFFFAOYSA-N

Cite this record

CBID:293189 http://www.chembase.cn/molecule-293189.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3-chloro-4-fluorophenyl)-6-(3-chloropropoxy)-7-methoxyquinazolin-4-amine
IUPAC Traditional name
N-(3-chloro-4-fluorophenyl)-6-(3-chloropropoxy)-7-methoxyquinazolin-4-amine
Synonyms
N-(3-Chloro-4-fluorophenyl)-6-(3-chloropropoxy)-7-methoxyquinazolin-4-amine
CAS Number
912556-91-3
PubChem SID
180678720
PubChem CID
50742265

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD248625 Please log in.
Data Source Data ID
PubChem 50742265 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.105078  H Acceptors
H Donor LogD (pH = 5.5) 4.562097 
LogD (pH = 7.4) 4.6145864  Log P 4.6152997 
Molar Refractivity 99.7565 cm3 Polarizability 38.911728 Å3
Polar Surface Area 56.27 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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