2,2,2-trichloroethyl N-[4-[[7-[2-(dimethylamino)ethoxy]-5-fluoroquinazolin-4-yl]amino]phenyl]carbamate

C21H21Cl3FN5O3 — CID 171419914

IUPAC2,2,2-trichloroethyl N-[4-[[7-[2-(dimethylamino)ethoxy]-5-fluoroquinazolin-4-yl]amino]phenyl]carbamate
SMILESCN(C)CCOc1cc(F)c2c(Nc3ccc(NC(=O)OCC(Cl)(Cl)Cl)cc3)ncnc2c1
InChIInChI=1S/C21H21Cl3FN5O3/c1-30(2)7-8-32-15-9-16(25)18-17(10-15)26-12-27-19(18)28-13-3-5-14(6-4-13)29-20(31)33-11-21(22,23)24/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,29,31)(H,26,27,28)
InChIKeyRRKBPBTXQQGSFQ-UHFFFAOYSA-N
MW516.79 g/mol
LogP5.37
Rot. Bonds8

About 2,2,2-trichloroethyl N-[4-[[7-[2-(dimethylamino)ethoxy]-5-fluoroquinazolin-4-yl]amino]phenyl]carbamate

2,2,2-trichloroethyl N-[4-[[7-[2-(dimethylamino)ethoxy]-5-fluoroquinazolin-4-yl]amino]phenyl]carbamate (PubChem CID 171419914) has the molecular formula C21H21Cl3FN5O3 and a molecular weight of 516.79 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[4-[[7-[2-(dimethylamino)ethoxy]-5-fluoroquinazolin-4-yl]amino]phenyl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[4-[[7-[2-(dimethylamino)ethoxy]-5-fluoroquinazolin-4-yl]amino]phenyl]carbamate
PubChem CID171419914
Molecular FormulaC21H21Cl3FN5O3
Molecular Weight516.79 g/mol
Exact Mass515.07
IUPAC Name2,2,2-trichloroethyl N-[4-[[7-[2-(dimethylamino)ethoxy]-5-fluoroquinazolin-4-yl]amino]phenyl]carbamate
SMILESCN(C)CCOc1cc(F)c2c(Nc3ccc(NC(=O)OCC(Cl)(Cl)Cl)cc3)ncnc2c1
InChIInChI=1S/C21H21Cl3FN5O3/c1-30(2)7-8-32-15-9-16(25)18-17(10-15)26-12-27-19(18)28-13-3-5-14(6-4-13)29-20(31)33-11-21(22,23)24/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,29,31)(H,26,27,28)
InChIKeyRRKBPBTXQQGSFQ-UHFFFAOYSA-N
XLogP5.37
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.79
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,2,2-trichloroethyl N-[4-[[7-[2-(dimethylamino)ethoxy]-5-fluoroquinazolin-4-yl]amino]phenyl]carbamate with MolForge

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Related Compounds

4-fluoro-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-4-methylpentanamide
CID 171420046
methyl 3-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]anilino]-3-oxopropanoate
CID 168927366
tert-butyl N-[4-[(5-fluoro-7-methoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 171419831
N-[2-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]anilino]-2-oxoethyl]-N,2-dimethylpropanamide
CID 171419925
1-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-3-(3-methoxy-3-methylbutyl)urea
CID 171419900
3-tert-butyl-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 171419946
N'-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-N-(oxetan-3-yl)propanediamide
CID 171419788
1-(3-fluoro-3-methylbutyl)-3-[4-[[5-fluoro-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea
CID 171419908
3-(2-tert-butylpyrrolidin-1-yl)-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-3-oxopropanamide
CID 171419949
1-(3-cyano-3-methylbutyl)-3-[3-fluoro-4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]urea
CID 171419844
N'-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]propanediamide
CID 171419828
2,2,2-trifluoroethyl N-[3-[2-(dimethylamino)ethoxy]phenyl]carbamate
CID 65173309

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[4-[[7-[2-(dimethylamino)ethoxy]-5-fluoroquinazolin-4-yl]amino]phenyl]carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[4-[[7-[2-(dimethylamino)ethoxy]-5-fluoroquinazolin-4-yl]amino]phenyl]carbamate (CID 171419914) is 2,2,2-trichloroethyl N-[4-[[7-[2-(dimethylamino)ethoxy]-5-fluoroquinazolin-4-yl]amino]phenyl]carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[4-[[7-[2-(dimethylamino)ethoxy]-5-fluoroquinazolin-4-yl]amino]phenyl]carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[4-[[7-[2-(dimethylamino)ethoxy]-5-fluoroquinazolin-4-yl]amino]phenyl]carbamate is CN(C)CCOc1cc(F)c2c(Nc3ccc(NC(=O)OCC(Cl)(Cl)Cl)cc3)ncnc2c1.
What is the InChIKey of 2,2,2-trichloroethyl N-[4-[[7-[2-(dimethylamino)ethoxy]-5-fluoroquinazolin-4-yl]amino]phenyl]carbamate?
The InChIKey is RRKBPBTXQQGSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl3FN5O3/c1-30(2)7-8-32-15-9-16(25)18-17(10-15)26-12-27-19(18)28-13-3-5-14(6-4-13)29-20(31)33-11-21(22,23)24/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,29,31)(H,26,27,28).
What are the key properties of 2,2,2-trichloroethyl N-[4-[[7-[2-(dimethylamino)ethoxy]-5-fluoroquinazolin-4-yl]amino]phenyl]carbamate?
2,2,2-trichloroethyl N-[4-[[7-[2-(dimethylamino)ethoxy]-5-fluoroquinazolin-4-yl]amino]phenyl]carbamate has a molecular weight of 516.79 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[4-[[7-[2-(dimethylamino)ethoxy]-5-fluoroquinazolin-4-yl]amino]phenyl]carbamate is sourced from PubChem (CID 171419914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).