tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate

C18H18BrClF4N4O2 — CID 122601924

IUPACtert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(C(F)(F)F)nc3c(F)c(Br)c(Cl)cc23)CC1
InChIInChI=1S/C18H18BrClF4N4O2/c1-17(2,3)30-16(29)28-6-4-27(5-7-28)14-9-8-10(20)11(19)12(21)13(9)25-15(26-14)18(22,23)24/h8H,4-7H2,1-3H3
InChIKeyLMBBMFINEGXMHF-UHFFFAOYSA-N
MW513.72 g/mol
LogP5.26
Rot. Bonds1

About tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 122601924) has the molecular formula C18H18BrClF4N4O2 and a molecular weight of 513.72 g/mol. Its IUPAC name is tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID122601924
Molecular FormulaC18H18BrClF4N4O2
Molecular Weight513.72 g/mol
Exact Mass512.02
IUPAC Nametert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(C(F)(F)F)nc3c(F)c(Br)c(Cl)cc23)CC1
InChIInChI=1S/C18H18BrClF4N4O2/c1-17(2,3)30-16(29)28-6-4-27(5-7-28)14-9-8-10(20)11(19)12(21)13(9)25-15(26-14)18(22,23)24/h8H,4-7H2,1-3H3
InChIKeyLMBBMFINEGXMHF-UHFFFAOYSA-N
XLogP5.26
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.72
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Piperazinecarboxylic acid, 4-(7-bromo-2,6-dichloro-8-fluoro-4-quinazolinyl)-, 1,1-dimethylethyl ester
CID 118010275
tert-butyl 4-bromo-2-(5-chloro-2-fluorophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 58865965
tert-butyl 4-bromo-2-(5-chloro-2-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 58865974
1-(4-(7-Bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one
CID 118010120
4-[7-Bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid
CID 118010132
Tert-butyl 4-(7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010134
4-(7-Bromo-2-carbamoyl-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylic acid
CID 118010162
tert-Butyl 4-(7-bromo-6-chloro-8-fluoro-2-formylquinazolin-4-yl)piperazine-1-carboxylate
CID 118010195
tert-Butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010241
Tert-butyl 4-(7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl) quinazolin-4-yl)piperazine-1-carboxylate
CID 118010254
7-Bromo-4-(4-(tert-butoxycarbonyl)piperazin-1-yl)-6-chloro-8-fluoroquinazoline-2-carboxylic acid
CID 118010267
4-[7-Bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylic acid
CID 118010322

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate (CID 122601924) is tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(C(F)(F)F)nc3c(F)c(Br)c(Cl)cc23)CC1.
What is the InChIKey of tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is LMBBMFINEGXMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClF4N4O2/c1-17(2,3)30-16(29)28-6-4-27(5-7-28)14-9-8-10(20)11(19)12(21)13(9)25-15(26-14)18(22,23)24/h8H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 513.72 g/mol, XLogP of 5.26, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 122601924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).