tert-butyl 4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazine-1-carboxylate

C24H23BrClF3N4O3 — CID 146235625

IUPACtert-butyl 4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(F)(F)F)c3cc(Br)c(Cl)cc23)CC1
InChIInChI=1S/C24H23BrClF3N4O3/c1-23(2,3)36-22(35)32-10-8-31(9-11-32)20-14-12-17(26)16(25)13-19(14)33(21(34)30-20)18-7-5-4-6-15(18)24(27,28)29/h4-7,12-13H,8-11H2,1-3H3
InChIKeyYMLNRDCQBXCUTJ-UHFFFAOYSA-N
MW587.82 g/mol
LogP5.88
Rot. Bonds2

About tert-butyl 4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 146235625) has the molecular formula C24H23BrClF3N4O3 and a molecular weight of 587.82 g/mol. Its IUPAC name is tert-butyl 4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID146235625
Molecular FormulaC24H23BrClF3N4O3
Molecular Weight587.82 g/mol
Exact Mass586.06
IUPAC Nametert-butyl 4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(F)(F)F)c3cc(Br)c(Cl)cc23)CC1
InChIInChI=1S/C24H23BrClF3N4O3/c1-23(2,3)36-22(35)32-10-8-31(9-11-32)20-14-12-17(26)16(25)13-19(14)33(21(34)30-20)18-7-5-4-6-15(18)24(27,28)29/h4-7,12-13H,8-11H2,1-3H3
InChIKeyYMLNRDCQBXCUTJ-UHFFFAOYSA-N
XLogP5.88
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.82
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazine-1-carboxylate (CID 146235625) is tert-butyl 4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(F)(F)F)c3cc(Br)c(Cl)cc23)CC1.
What is the InChIKey of tert-butyl 4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is YMLNRDCQBXCUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrClF3N4O3/c1-23(2,3)36-22(35)32-10-8-31(9-11-32)20-14-12-17(26)16(25)13-19(14)33(21(34)30-20)18-7-5-4-6-15(18)24(27,28)29/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 587.82 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146235625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).