ethyl 4-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxybutanoate

C21H21ClFN3O4 — CID 22478301

IUPACethyl 4-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxybutanoate
SMILESCCOC(=O)CCCOc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC
InChIInChI=1S/C21H21ClFN3O4/c1-3-29-20(27)5-4-8-30-19-11-17-14(10-18(19)28-2)21(25-12-24-17)26-16-7-6-13(22)9-15(16)23/h6-7,9-12H,3-5,8H2,1-2H3,(H,24,25,26)
InChIKeyDEBQBWXZCXSFBF-UHFFFAOYSA-N
MW433.87 g/mol
LogP4.90
Rot. Bonds9

About ethyl 4-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxybutanoate

ethyl 4-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxybutanoate (PubChem CID 22478301) has the molecular formula C21H21ClFN3O4 and a molecular weight of 433.87 g/mol. Its IUPAC name is ethyl 4-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxybutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxybutanoate
PubChem CID22478301
Molecular FormulaC21H21ClFN3O4
Molecular Weight433.87 g/mol
Exact Mass433.12
IUPAC Nameethyl 4-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxybutanoate
SMILESCCOC(=O)CCCOc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC
InChIInChI=1S/C21H21ClFN3O4/c1-3-29-20(27)5-4-8-30-19-11-17-14(10-18(19)28-2)21(25-12-24-17)26-16-7-6-13(22)9-15(16)23/h6-7,9-12H,3-5,8H2,1-2H3,(H,24,25,26)
InChIKeyDEBQBWXZCXSFBF-UHFFFAOYSA-N
XLogP4.90
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.87
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 4-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxybutanoate with MolForge

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Related Compounds

N-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10982156
N-(4-chloro-2-fluorophenyl)-7-(2-ethylsulfonylethoxy)-6-methoxyquinazolin-4-amine
CID 18753444
3-[4-(2-fluoro-4-methylanilino)-6-methoxyquinazolin-7-yl]oxypropanamide
CID 130310905
ethyl 7-[4-(3-chloro-4-fluoroanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyheptanoate
CID 69009484
5-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypentanamide;ethane
CID 145016655
ethyl 7-[4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoate
CID 45141768
N-(4-chloro-2-fluorophenyl)-7-[2-[(2,6-dimethyl-4-pyridinyl)-methylamino]ethoxy]-6-methoxyquinazolin-4-amine
CID 22624991
N-(4-chloro-2-fluorophenyl)-7-[2-(2,5-dimethylimidazol-1-yl)ethoxy]-6-methoxyquinazolin-4-amine;hydrochloride
CID 22625051
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-phenylmethoxyquinazolin-4-amine;hydrochloride
CID 22478265
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-[methyl-(6-methylpyrimidin-4-yl)amino]ethoxy]quinazolin-4-amine;hydrochloride
CID 22624940
4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methylidenebutanamide
CID 68625101
N-(4-bromo-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10906322

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxybutanoate?
The IUPAC name of ethyl 4-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxybutanoate (CID 22478301) is ethyl 4-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxybutanoate.
What is the SMILES notation for ethyl 4-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxybutanoate?
The canonical SMILES for ethyl 4-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxybutanoate is CCOC(=O)CCCOc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC.
What is the InChIKey of ethyl 4-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxybutanoate?
The InChIKey is DEBQBWXZCXSFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O4/c1-3-29-20(27)5-4-8-30-19-11-17-14(10-18(19)28-2)21(25-12-24-17)26-16-7-6-13(22)9-15(16)23/h6-7,9-12H,3-5,8H2,1-2H3,(H,24,25,26).
What are the key properties of ethyl 4-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxybutanoate?
ethyl 4-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxybutanoate has a molecular weight of 433.87 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxybutanoate is sourced from PubChem (CID 22478301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).