tert-butyl N-[2-[2-[2-[6-bromo-4-oxo-2-(1-prop-2-enoylazetidin-3-yl)quinazolin-3-yl]ethoxy]ethoxy]ethyl]carbamate

C25H33BrN4O6 — CID 166564799

IUPACtert-butyl N-[2-[2-[2-[6-bromo-4-oxo-2-(1-prop-2-enoylazetidin-3-yl)quinazolin-3-yl]ethoxy]ethoxy]ethyl]carbamate
SMILESC=CC(=O)N1CC(c2nc3ccc(Br)cc3c(=O)n2CCOCCOCCNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H33BrN4O6/c1-5-21(31)29-15-17(16-29)22-28-20-7-6-18(26)14-19(20)23(32)30(22)9-11-35-13-12-34-10-8-27-24(33)36-25(2,3)4/h5-7,14,17H,1,8-13,15-16H2,2-4H3,(H,27,33)
InChIKeyKGSQXYJOMWEICN-UHFFFAOYSA-N
MW565.47 g/mol
LogP2.83
Rot. Bonds11

About tert-butyl N-[2-[2-[2-[6-bromo-4-oxo-2-(1-prop-2-enoylazetidin-3-yl)quinazolin-3-yl]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[6-bromo-4-oxo-2-(1-prop-2-enoylazetidin-3-yl)quinazolin-3-yl]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 166564799) has the molecular formula C25H33BrN4O6 and a molecular weight of 565.47 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[6-bromo-4-oxo-2-(1-prop-2-enoylazetidin-3-yl)quinazolin-3-yl]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-[6-bromo-4-oxo-2-(1-prop-2-enoylazetidin-3-yl)quinazolin-3-yl]ethoxy]ethoxy]ethyl]carbamate
PubChem CID166564799
Molecular FormulaC25H33BrN4O6
Molecular Weight565.47 g/mol
Exact Mass564.16
IUPAC Nametert-butyl N-[2-[2-[2-[6-bromo-4-oxo-2-(1-prop-2-enoylazetidin-3-yl)quinazolin-3-yl]ethoxy]ethoxy]ethyl]carbamate
SMILESC=CC(=O)N1CC(c2nc3ccc(Br)cc3c(=O)n2CCOCCOCCNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H33BrN4O6/c1-5-21(31)29-15-17(16-29)22-28-20-7-6-18(26)14-19(20)23(32)30(22)9-11-35-13-12-34-10-8-27-24(33)36-25(2,3)4/h5-7,14,17H,1,8-13,15-16H2,2-4H3,(H,27,33)
InChIKeyKGSQXYJOMWEICN-UHFFFAOYSA-N
XLogP2.83
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[6-bromo-4-oxo-2-(1-prop-2-enoylazetidin-3-yl)quinazolin-3-yl]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-[6-bromo-4-oxo-2-(1-prop-2-enoylazetidin-3-yl)quinazolin-3-yl]ethoxy]ethoxy]ethyl]carbamate (CID 166564799) is tert-butyl N-[2-[2-[2-[6-bromo-4-oxo-2-(1-prop-2-enoylazetidin-3-yl)quinazolin-3-yl]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-[6-bromo-4-oxo-2-(1-prop-2-enoylazetidin-3-yl)quinazolin-3-yl]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-[6-bromo-4-oxo-2-(1-prop-2-enoylazetidin-3-yl)quinazolin-3-yl]ethoxy]ethoxy]ethyl]carbamate is C=CC(=O)N1CC(c2nc3ccc(Br)cc3c(=O)n2CCOCCOCCNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[2-[2-[2-[6-bromo-4-oxo-2-(1-prop-2-enoylazetidin-3-yl)quinazolin-3-yl]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is KGSQXYJOMWEICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN4O6/c1-5-21(31)29-15-17(16-29)22-28-20-7-6-18(26)14-19(20)23(32)30(22)9-11-35-13-12-34-10-8-27-24(33)36-25(2,3)4/h5-7,14,17H,1,8-13,15-16H2,2-4H3,(H,27,33).
What are the key properties of tert-butyl N-[2-[2-[2-[6-bromo-4-oxo-2-(1-prop-2-enoylazetidin-3-yl)quinazolin-3-yl]ethoxy]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[2-[6-bromo-4-oxo-2-(1-prop-2-enoylazetidin-3-yl)quinazolin-3-yl]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 565.47 g/mol, XLogP of 2.83, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-[6-bromo-4-oxo-2-(1-prop-2-enoylazetidin-3-yl)quinazolin-3-yl]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 166564799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).