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

C22H21F4N3O3 — CID 90237129

IUPACtert-butyl N-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)c1nc2cccc(C(F)F)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C22H21F4N3O3/c1-5-28(21(31)32-22(2,3)4)20-27-16-8-6-7-15(18(25)26)17(16)19(30)29(20)14-10-12(23)9-13(24)11-14/h6-11,18H,5H2,1-4H3
InChIKeyYJJHQFUIIZREOC-UHFFFAOYSA-N
MW451.42 g/mol
LogP5.36
Rot. Bonds4

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

tert-butyl N-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-N-ethylcarbamate (PubChem CID 90237129) has the molecular formula C22H21F4N3O3 and a molecular weight of 451.42 g/mol. Its IUPAC name is tert-butyl N-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-N-ethylcarbamate
PubChem CID90237129
Molecular FormulaC22H21F4N3O3
Molecular Weight451.42 g/mol
Exact Mass451.15
IUPAC Nametert-butyl N-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)c1nc2cccc(C(F)F)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C22H21F4N3O3/c1-5-28(21(31)32-22(2,3)4)20-27-16-8-6-7-15(18(25)26)17(16)19(30)29(20)14-10-12(23)9-13(24)11-14/h6-11,18H,5H2,1-4H3
InChIKeyYJJHQFUIIZREOC-UHFFFAOYSA-N
XLogP5.36
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.42
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-N-ethylcarbamate (CID 90237129) is tert-butyl N-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)c1nc2cccc(C(F)F)c2c(=O)n1-c1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl N-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-N-ethylcarbamate?
The InChIKey is YJJHQFUIIZREOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O3/c1-5-28(21(31)32-22(2,3)4)20-27-16-8-6-7-15(18(25)26)17(16)19(30)29(20)14-10-12(23)9-13(24)11-14/h6-11,18H,5H2,1-4H3.
What are the key properties of tert-butyl N-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-N-ethylcarbamate?
tert-butyl N-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-N-ethylcarbamate has a molecular weight of 451.42 g/mol, XLogP of 5.36, 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-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-N-ethylcarbamate is sourced from PubChem (CID 90237129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).