tert-butyl 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate

C19H21BrClFN4O2 — CID 122602097

IUPACtert-butyl 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
SMILESC=Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(Br)c(F)c2n1
InChIInChI=1S/C19H21BrClFN4O2/c1-5-13-23-16-11(10-12(21)14(20)15(16)22)17(24-13)25-6-8-26(9-7-25)18(27)28-19(2,3)4/h5,10H,1,6-9H2,2-4H3
InChIKeyDZHABXYRMZYQQG-UHFFFAOYSA-N
MW471.76 g/mol
LogP4.88
Rot. Bonds2

About tert-butyl 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate

tert-butyl 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate (PubChem CID 122602097) has the molecular formula C19H21BrClFN4O2 and a molecular weight of 471.76 g/mol. Its IUPAC name is tert-butyl 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
PubChem CID122602097
Molecular FormulaC19H21BrClFN4O2
Molecular Weight471.76 g/mol
Exact Mass470.05
IUPAC Nametert-butyl 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
SMILESC=Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(Br)c(F)c2n1
InChIInChI=1S/C19H21BrClFN4O2/c1-5-13-23-16-11(10-12(21)14(20)15(16)22)17(24-13)25-6-8-26(9-7-25)18(27)28-19(2,3)4/h5,10H,1,6-9H2,2-4H3
InChIKeyDZHABXYRMZYQQG-UHFFFAOYSA-N
XLogP4.88
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.76
LogP ≤ 54.88
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

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-ethenyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate (CID 122602097) is tert-butyl 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate is C=Cc1nc(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-ethenyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate?
The InChIKey is DZHABXYRMZYQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrClFN4O2/c1-5-13-23-16-11(10-12(21)14(20)15(16)22)17(24-13)25-6-8-26(9-7-25)18(27)28-19(2,3)4/h5,10H,1,6-9H2,2-4H3.
What are the key properties of tert-butyl 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate has a molecular weight of 471.76 g/mol, XLogP of 4.88, 2 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-2-ethenyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 122602097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).