tert-butyl N-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]-N-ethylcarbamate

C22H21Cl2F2N3O3 — CID 90237625

IUPACtert-butyl N-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)c1nc2cccc(Cl)c2c(=O)n1-c1cc(Cl)cc(C(F)F)c1
InChIInChI=1S/C22H21Cl2F2N3O3/c1-5-28(21(31)32-22(2,3)4)20-27-16-8-6-7-15(24)17(16)19(30)29(20)14-10-12(18(25)26)9-13(23)11-14/h6-11,18H,5H2,1-4H3
InChIKeyZXQGGFLVBFFFTG-UHFFFAOYSA-N
MW484.33 g/mol
LogP6.39
Rot. Bonds4

About tert-butyl N-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]-N-ethylcarbamate

tert-butyl N-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]-N-ethylcarbamate (PubChem CID 90237625) has the molecular formula C22H21Cl2F2N3O3 and a molecular weight of 484.33 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]-N-ethylcarbamate
PubChem CID90237625
Molecular FormulaC22H21Cl2F2N3O3
Molecular Weight484.33 g/mol
Exact Mass483.09
IUPAC Nametert-butyl N-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)c1nc2cccc(Cl)c2c(=O)n1-c1cc(Cl)cc(C(F)F)c1
InChIInChI=1S/C22H21Cl2F2N3O3/c1-5-28(21(31)32-22(2,3)4)20-27-16-8-6-7-15(24)17(16)19(30)29(20)14-10-12(18(25)26)9-13(23)11-14/h6-11,18H,5H2,1-4H3
InChIKeyZXQGGFLVBFFFTG-UHFFFAOYSA-N
XLogP6.39
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.33
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-N-ethylcarbamate
CID 90237129
tert-butyl N-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235379
tert-butyl N-ethyl-N-[5-fluoro-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]carbamate
CID 90236940
tert-butyl N-[1-[5-chloro-3-(3-chloro-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90236279
tert-butyl N-[3-(3,5-difluorophenyl)-4-oxo-8-(trifluoromethyl)quinazolin-2-yl]-N-ethylcarbamate
CID 90238300
2-[(1S)-1-aminoethyl]-5-chloro-3-[3-(difluoromethyl)phenyl]quinazolin-4-one
CID 90234520
2-amino-4-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]pyrimidine-5-carbonitrile
CID 150598417
tert-butyl N-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235358
2,4-diamino-6-[[5-chloro-3-(3-chloro-5-fluorophenyl)-4-oxoquinazolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile
CID 90237148
tert-butyl N-[(1R)-1-[5-chloro-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]-2-hydroxyethyl]carbamate
CID 154441229
tert-butyl-[(1S)-1-[5-chloro-3-[3-(ethylcarbamoylamino)-4-fluorophenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571451
tert-butyl 2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-4-[(2,2-difluoroacetyl)-methylamino]pyrrolidine-1-carboxylate
CID 118677620

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]-N-ethylcarbamate (CID 90237625) is tert-butyl N-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)c1nc2cccc(Cl)c2c(=O)n1-c1cc(Cl)cc(C(F)F)c1.
What is the InChIKey of tert-butyl N-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]-N-ethylcarbamate?
The InChIKey is ZXQGGFLVBFFFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2F2N3O3/c1-5-28(21(31)32-22(2,3)4)20-27-16-8-6-7-15(24)17(16)19(30)29(20)14-10-12(18(25)26)9-13(23)11-14/h6-11,18H,5H2,1-4H3.
What are the key properties of tert-butyl N-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]-N-ethylcarbamate?
tert-butyl N-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]-N-ethylcarbamate has a molecular weight of 484.33 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]-N-ethylcarbamate is sourced from PubChem (CID 90237625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).