2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetonitrile

C23H22Br2N4O3 — CID 126291753

IUPAC2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetonitrile
SMILESCCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC#N
InChIInChI=1S/C23H22Br2N4O3/c1-5-31-19-11-14(10-17(25)20(19)32-9-8-26)13-27-29-21(30)16-12-15(24)6-7-18(16)28-22(29)23(2,3)4/h6-7,10-13H,5,9H2,1-4H3
InChIKeyWFUIOSQJSMXBDT-UHFFFAOYSA-N
MW562.26 g/mol
LogP5.40
Rot. Bonds6

About 2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetonitrile

2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetonitrile (PubChem CID 126291753) has the molecular formula C23H22Br2N4O3 and a molecular weight of 562.26 g/mol. Its IUPAC name is 2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetonitrile
PubChem CID126291753
Molecular FormulaC23H22Br2N4O3
Molecular Weight562.26 g/mol
Exact Mass560.01
IUPAC Name2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetonitrile
SMILESCCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC#N
InChIInChI=1S/C23H22Br2N4O3/c1-5-31-19-11-14(10-17(25)20(19)32-9-8-26)13-27-29-21(30)16-12-15(24)6-7-18(16)28-22(29)23(2,3)4/h6-7,10-13H,5,9H2,1-4H3
InChIKeyWFUIOSQJSMXBDT-UHFFFAOYSA-N
XLogP5.40
TPSA89.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.26
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126313468
6-bromo-3-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126302214
6-bromo-3-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126304111
2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetonitrile
CID 126286689
6-bromo-2-tert-butyl-3-[(3-chloro-4,5-diethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126303880
6-bromo-2-tert-butyl-3-[[3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126300632
2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126282627
6-bromo-3-[[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126307055
6-bromo-3-[(3-bromo-5-chloro-4-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126286303
6-bromo-3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126305882
6-bromo-2-tert-butyl-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126305730
2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126291580

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetonitrile?
The IUPAC name of 2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetonitrile (CID 126291753) is 2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetonitrile is CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC#N.
What is the InChIKey of 2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetonitrile?
The InChIKey is WFUIOSQJSMXBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Br2N4O3/c1-5-31-19-11-14(10-17(25)20(19)32-9-8-26)13-27-29-21(30)16-12-15(24)6-7-18(16)28-22(29)23(2,3)4/h6-7,10-13H,5,9H2,1-4H3.
What are the key properties of 2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetonitrile?
2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetonitrile has a molecular weight of 562.26 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetonitrile is sourced from PubChem (CID 126291753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).