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

C18H20BrCl2FN4O2 — CID 118010134

IUPACtert-butyl 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(CCl)nc3c(F)c(Br)c(Cl)cc23)CC1
InChIInChI=1S/C18H20BrCl2FN4O2/c1-18(2,3)28-17(27)26-6-4-25(5-7-26)16-10-8-11(21)13(19)14(22)15(10)23-12(9-20)24-16/h8H,4-7,9H2,1-3H3
InChIKeyWQGRLUAHSFJTPU-UHFFFAOYSA-N
MW494.19 g/mol
LogP4.98
Rot. Bonds2

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

tert-butyl 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 118010134) has the molecular formula C18H20BrCl2FN4O2 and a molecular weight of 494.19 g/mol. Its IUPAC name is tert-butyl 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
PubChem CID118010134
Molecular FormulaC18H20BrCl2FN4O2
Molecular Weight494.19 g/mol
Exact Mass492.01
IUPAC Nametert-butyl 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(CCl)nc3c(F)c(Br)c(Cl)cc23)CC1
InChIInChI=1S/C18H20BrCl2FN4O2/c1-18(2,3)28-17(27)26-6-4-25(5-7-26)16-10-8-11(21)13(19)14(22)15(10)23-12(9-20)24-16/h8H,4-7,9H2,1-3H3
InChIKeyWQGRLUAHSFJTPU-UHFFFAOYSA-N
XLogP4.98
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.19
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate (CID 118010134) is tert-butyl 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(CCl)nc3c(F)c(Br)c(Cl)cc23)CC1.
What is the InChIKey of tert-butyl 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is WQGRLUAHSFJTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrCl2FN4O2/c1-18(2,3)28-17(27)26-6-4-25(5-7-26)16-10-8-11(21)13(19)14(22)15(10)23-12(9-20)24-16/h8H,4-7,9H2,1-3H3.
What are the key properties of tert-butyl 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 494.19 g/mol, XLogP of 4.98, 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-(chloromethyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118010134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).