tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate

C21H28BrClFN5O2 — CID 122601971

IUPACtert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
SMILESCN(C)CCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(Br)c(F)c2n1
InChIInChI=1S/C21H28BrClFN5O2/c1-21(2,3)31-20(30)29-10-8-28(9-11-29)19-13-12-14(23)16(22)17(24)18(13)25-15(26-19)6-7-27(4)5/h12H,6-11H2,1-5H3
InChIKeyKWGNYTSWHIWMEQ-UHFFFAOYSA-N
MW516.84 g/mol
LogP4.35
Rot. Bonds4

About tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 122601971) has the molecular formula C21H28BrClFN5O2 and a molecular weight of 516.84 g/mol. Its IUPAC name is tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
PubChem CID122601971
Molecular FormulaC21H28BrClFN5O2
Molecular Weight516.84 g/mol
Exact Mass515.11
IUPAC Nametert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
SMILESCN(C)CCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(Br)c(F)c2n1
InChIInChI=1S/C21H28BrClFN5O2/c1-21(2,3)31-20(30)29-10-8-28(9-11-29)19-13-12-14(23)16(22)17(24)18(13)25-15(26-19)6-7-27(4)5/h12H,6-11H2,1-5H3
InChIKeyKWGNYTSWHIWMEQ-UHFFFAOYSA-N
XLogP4.35
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.84
LogP ≤ 54.35
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-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate with MolForge

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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-(7-bromo-4-methylquinazolin-2-yl)piperidine-1-carboxylate
CID 154872503
Ethyl 4-[6-chloro-2-(2-fluorophenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 57825427
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
2,2-Dimethylpropyl 4-[6-chloro-2-(2-fluorophenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 59213012
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate (CID 122601971) is tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate is CN(C)CCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(Br)c(F)c2n1.
What is the InChIKey of tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is KWGNYTSWHIWMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrClFN5O2/c1-21(2,3)31-20(30)29-10-8-28(9-11-29)19-13-12-14(23)16(22)17(24)18(13)25-15(26-19)6-7-27(4)5/h12H,6-11H2,1-5H3.
What are the key properties of tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 516.84 g/mol, XLogP of 4.35, 4 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-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 122601971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).