tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate

C17H19BrClFN4O2 — CID 118010241

IUPACtert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(Br)c(Cl)cc23)CC1
InChIInChI=1S/C17H19BrClFN4O2/c1-17(2,3)26-16(25)24-6-4-23(5-7-24)15-10-8-11(19)12(18)13(20)14(10)21-9-22-15/h8-9H,4-7H2,1-3H3
InChIKeyWKUMTSOYOFGRSM-UHFFFAOYSA-N
MW445.72 g/mol
LogP4.24
Rot. Bonds1

About tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate

tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate (PubChem CID 118010241) has the molecular formula C17H19BrClFN4O2 and a molecular weight of 445.72 g/mol. Its IUPAC name is tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
PubChem CID118010241
Molecular FormulaC17H19BrClFN4O2
Molecular Weight445.72 g/mol
Exact Mass444.04
IUPAC Nametert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(Br)c(Cl)cc23)CC1
InChIInChI=1S/C17H19BrClFN4O2/c1-17(2,3)26-16(25)24-6-4-23(5-7-24)15-10-8-11(19)12(18)13(20)14(10)21-9-22-15/h8-9H,4-7H2,1-3H3
InChIKeyWKUMTSOYOFGRSM-UHFFFAOYSA-N
XLogP4.24
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.72
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(6-chloro-8-fluoro-7-methylquinazolin-4-yl)piperazine-1-carboxylate
CID 139540046
tert-butyl 4-(7-bromo-8-chloro-6-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 146251151
tert-butyl 4-[7-bromo-6-chloro-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 166921914
tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 156527886
tert-butyl (2S,5S)-4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 135387432
tert-butyl 4-[6-chloro-7-[5,7-difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-benzothiazol-4-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 159475523
tert-butyl 4-(7-bromo-8-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 142468997
tert-butyl 4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 146625067
7-bromo-6-chloro-8-fluoro-4-piperazin-1-ylquinazoline
CID 123902748
tert-butyl 4-(6-fluoropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 11393449
tert-butyl 4-(6-bromothieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 21062855
tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(4-methylsulfonylpiperazin-1-yl)quinazoline;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylquinazoline;2-[6-chloro-8-fluoro-4-(4-methylsulfonylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenol;(2-fluoro-6-methoxyphenyl)boronic acid;tribromoborane
CID 158565856

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate (CID 118010241) is tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(Br)c(Cl)cc23)CC1.
What is the InChIKey of tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate?
The InChIKey is WKUMTSOYOFGRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClFN4O2/c1-17(2,3)26-16(25)24-6-4-23(5-7-24)15-10-8-11(19)12(18)13(20)14(10)21-9-22-15/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate has a molecular weight of 445.72 g/mol, XLogP of 4.24, 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-fluoroquinazolin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 118010241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).