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

C18H21BrClFN4O3 — CID 118010254

IUPACtert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(CO)nc3c(F)c(Br)c(Cl)cc23)CC1
InChIInChI=1S/C18H21BrClFN4O3/c1-18(2,3)28-17(27)25-6-4-24(5-7-25)16-10-8-11(20)13(19)14(21)15(10)22-12(9-26)23-16/h8,26H,4-7,9H2,1-3H3
InChIKeyADENXHLCQBZTGC-UHFFFAOYSA-N
MW475.75 g/mol
LogP3.73
Rot. Bonds2

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

tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 118010254) has the molecular formula C18H21BrClFN4O3 and a molecular weight of 475.75 g/mol. Its IUPAC name is tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID118010254
Molecular FormulaC18H21BrClFN4O3
Molecular Weight475.75 g/mol
Exact Mass474.05
IUPAC Nametert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(CO)nc3c(F)c(Br)c(Cl)cc23)CC1
InChIInChI=1S/C18H21BrClFN4O3/c1-18(2,3)28-17(27)25-6-4-24(5-7-25)16-10-8-11(20)13(19)14(21)15(10)22-12(9-26)23-16/h8,26H,4-7,9H2,1-3H3
InChIKeyADENXHLCQBZTGC-UHFFFAOYSA-N
XLogP3.73
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.75
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

1-Piperazinecarboxylic acid, 4-(7-bromo-2,6-dichloro-8-fluoro-4-quinazolinyl)-, 1,1-dimethylethyl ester
CID 118010275
Ethyl 4-[6-chloro-2-(2-fluorophenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 57825427
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
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
4-(7-Bromo-6-chloro-8-fluoro-2-formylquinazolin-4-yl)piperazine-1-carboxylic acid
CID 118010325
4-[7-Bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid
CID 118010347

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylate (CID 118010254) is tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(CO)nc3c(F)c(Br)c(Cl)cc23)CC1.
What is the InChIKey of tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is ADENXHLCQBZTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrClFN4O3/c1-18(2,3)28-17(27)25-6-4-24(5-7-25)16-10-8-11(20)13(19)14(21)15(10)22-12(9-26)23-16/h8,26H,4-7,9H2,1-3H3.
What are the key properties of tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 475.75 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118010254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).