tert-butyl 4-(7-bromo-8-chloro-6-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate

C18H21BrClFN4O3 — CID 146251151

IUPACtert-butyl 4-(7-bromo-8-chloro-6-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate
SMILESCOc1c(F)c(Br)c(Cl)c2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c12
InChIInChI=1S/C18H21BrClFN4O3/c1-18(2,3)28-17(26)25-7-5-24(6-8-25)16-10-14(22-9-23-16)12(20)11(19)13(21)15(10)27-4/h9H,5-8H2,1-4H3
InChIKeyBDJWRHPMLADXLT-UHFFFAOYSA-N
MW475.75 g/mol
LogP4.25
Rot. Bonds2

About tert-butyl 4-(7-bromo-8-chloro-6-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate

tert-butyl 4-(7-bromo-8-chloro-6-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate (PubChem CID 146251151) has the molecular formula C18H21BrClFN4O3 and a molecular weight of 475.75 g/mol. Its IUPAC name is tert-butyl 4-(7-bromo-8-chloro-6-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-bromo-8-chloro-6-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate
PubChem CID146251151
Molecular FormulaC18H21BrClFN4O3
Molecular Weight475.75 g/mol
Exact Mass474.05
IUPAC Nametert-butyl 4-(7-bromo-8-chloro-6-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate
SMILESCOc1c(F)c(Br)c(Cl)c2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c12
InChIInChI=1S/C18H21BrClFN4O3/c1-18(2,3)28-17(26)25-7-5-24(6-8-25)16-10-14(22-9-23-16)12(20)11(19)13(21)15(10)27-4/h9H,5-8H2,1-4H3
InChIKeyBDJWRHPMLADXLT-UHFFFAOYSA-N
XLogP4.25
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.75
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(7-bromo-8-chloro-6-fluoro-5-methoxyquinazolin-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

tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010241
tert-butyl 4-(7-bromo-8-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 142468997
tert-butyl 4-[7-(3-amino-6-fluoro-2-methylphenyl)-6-chloro-8-fluoro-5-methoxyquinazolin-4-yl]piperazine-1-carboxylate
CID 146251116
tert-butyl 4-(6-chloro-8-fluoro-7-methylquinazolin-4-yl)piperazine-1-carboxylate
CID 139540046
tert-butyl 4-[6-chloro-8-fluoro-5-methoxy-7-(1-methoxy-7-methylisoquinolin-8-yl)quinazolin-4-yl]piperazine-1-carboxylate
CID 146250864
tert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 71748362
tert-butyl 4-(5-iodo-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 156898021
tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 156527886
tert-butyl 4-[7-bromo-2-chloro-8-fluoro-6-(furan-3-yl)quinazolin-4-yl]piperazine-1-carboxylate
CID 164903789
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-(5-methoxypyrimidin-4-yl)piperazine-1-carboxylate
CID 156898070

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-bromo-8-chloro-6-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-bromo-8-chloro-6-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate (CID 146251151) is tert-butyl 4-(7-bromo-8-chloro-6-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-bromo-8-chloro-6-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-bromo-8-chloro-6-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate is COc1c(F)c(Br)c(Cl)c2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c12.
What is the InChIKey of tert-butyl 4-(7-bromo-8-chloro-6-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate?
The InChIKey is BDJWRHPMLADXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrClFN4O3/c1-18(2,3)28-17(26)25-7-5-24(6-8-25)16-10-14(22-9-23-16)12(20)11(19)13(21)15(10)27-4/h9H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(7-bromo-8-chloro-6-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(7-bromo-8-chloro-6-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate has a molecular weight of 475.75 g/mol, XLogP of 4.25, 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-8-chloro-6-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 146251151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).