tert-butyl N-[1-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]-2,2,2-trifluoroethyl]carbamate

C21H19ClF4N4O3 — CID 90064001

IUPACtert-butyl N-[1-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]-2,2,2-trifluoroethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1nc2cccc(Cl)c2c(=O)n1Nc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C21H19ClF4N4O3/c1-20(2,3)33-19(32)28-16(21(24,25)26)17-27-14-6-4-5-13(22)15(14)18(31)30(17)29-12-9-7-11(23)8-10-12/h4-10,16,29H,1-3H3,(H,28,32)
InChIKeyFZSNKZFLCYRWSZ-UHFFFAOYSA-N
MW486.85 g/mol
LogP5.19
Rot. Bonds4

About tert-butyl N-[1-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]-2,2,2-trifluoroethyl]carbamate

tert-butyl N-[1-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]-2,2,2-trifluoroethyl]carbamate (PubChem CID 90064001) has the molecular formula C21H19ClF4N4O3 and a molecular weight of 486.85 g/mol. Its IUPAC name is tert-butyl N-[1-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]-2,2,2-trifluoroethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]-2,2,2-trifluoroethyl]carbamate
PubChem CID90064001
Molecular FormulaC21H19ClF4N4O3
Molecular Weight486.85 g/mol
Exact Mass486.11
IUPAC Nametert-butyl N-[1-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]-2,2,2-trifluoroethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1nc2cccc(Cl)c2c(=O)n1Nc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C21H19ClF4N4O3/c1-20(2,3)33-19(32)28-16(21(24,25)26)17-27-14-6-4-5-13(22)15(14)18(31)30(17)29-12-9-7-11(23)8-10-12/h4-10,16,29H,1-3H3,(H,28,32)
InChIKeyFZSNKZFLCYRWSZ-UHFFFAOYSA-N
XLogP5.19
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.85
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]-2,2,2-trifluoroethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]-2,2,2-trifluoroethyl]carbamate (CID 90064001) is tert-butyl N-[1-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]-2,2,2-trifluoroethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]-2,2,2-trifluoroethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]-2,2,2-trifluoroethyl]carbamate is CC(C)(C)OC(=O)NC(c1nc2cccc(Cl)c2c(=O)n1Nc1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of tert-butyl N-[1-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]-2,2,2-trifluoroethyl]carbamate?
The InChIKey is FZSNKZFLCYRWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF4N4O3/c1-20(2,3)33-19(32)28-16(21(24,25)26)17-27-14-6-4-5-13(22)15(14)18(31)30(17)29-12-9-7-11(23)8-10-12/h4-10,16,29H,1-3H3,(H,28,32).
What are the key properties of tert-butyl N-[1-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]-2,2,2-trifluoroethyl]carbamate?
tert-butyl N-[1-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]-2,2,2-trifluoroethyl]carbamate has a molecular weight of 486.85 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]-2,2,2-trifluoroethyl]carbamate is sourced from PubChem (CID 90064001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).