6-bromo-2-tert-butyl-3-[(3-chloro-4,5-diethoxyphenyl)methylideneamino]quinazolin-4-one

C23H25BrClN3O3 — CID 126303880

IUPAC6-bromo-2-tert-butyl-3-[(3-chloro-4,5-diethoxyphenyl)methylideneamino]quinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC
InChIInChI=1S/C23H25BrClN3O3/c1-6-30-19-11-14(10-17(25)20(19)31-7-2)13-26-28-21(29)16-12-15(24)8-9-18(16)27-22(28)23(3,4)5/h8-13H,6-7H2,1-5H3
InChIKeyXEXKUQGNIDGECA-UHFFFAOYSA-N
MW506.83 g/mol
LogP5.79
Rot. Bonds6

About 6-bromo-2-tert-butyl-3-[(3-chloro-4,5-diethoxyphenyl)methylideneamino]quinazolin-4-one

6-bromo-2-tert-butyl-3-[(3-chloro-4,5-diethoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126303880) has the molecular formula C23H25BrClN3O3 and a molecular weight of 506.83 g/mol. Its IUPAC name is 6-bromo-2-tert-butyl-3-[(3-chloro-4,5-diethoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-tert-butyl-3-[(3-chloro-4,5-diethoxyphenyl)methylideneamino]quinazolin-4-one
PubChem CID126303880
Molecular FormulaC23H25BrClN3O3
Molecular Weight506.83 g/mol
Exact Mass505.08
IUPAC Name6-bromo-2-tert-butyl-3-[(3-chloro-4,5-diethoxyphenyl)methylideneamino]quinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC
InChIInChI=1S/C23H25BrClN3O3/c1-6-30-19-11-14(10-17(25)20(19)31-7-2)13-26-28-21(29)16-12-15(24)8-9-18(16)27-22(28)23(3,4)5/h8-13H,6-7H2,1-5H3
InChIKeyXEXKUQGNIDGECA-UHFFFAOYSA-N
XLogP5.79
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.83
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-tert-butyl-3-[[3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126300632
6-bromo-3-[(3-bromo-5-chloro-4-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126286303
6-bromo-3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126313468
6-bromo-2-tert-butyl-3-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126298794
6-bromo-2-tert-butyl-3-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126313433
6-bromo-3-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126302214
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one
CID 126293070
6-bromo-2-tert-butyl-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126305730
2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetonitrile
CID 126291753
2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide
CID 126286268
6-bromo-3-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126304111
6-bromo-2-tert-butyl-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one
CID 126311950

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-tert-butyl-3-[(3-chloro-4,5-diethoxyphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-tert-butyl-3-[(3-chloro-4,5-diethoxyphenyl)methylideneamino]quinazolin-4-one (CID 126303880) is 6-bromo-2-tert-butyl-3-[(3-chloro-4,5-diethoxyphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-tert-butyl-3-[(3-chloro-4,5-diethoxyphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-tert-butyl-3-[(3-chloro-4,5-diethoxyphenyl)methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC.
What is the InChIKey of 6-bromo-2-tert-butyl-3-[(3-chloro-4,5-diethoxyphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is XEXKUQGNIDGECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrClN3O3/c1-6-30-19-11-14(10-17(25)20(19)31-7-2)13-26-28-21(29)16-12-15(24)8-9-18(16)27-22(28)23(3,4)5/h8-13H,6-7H2,1-5H3.
What are the key properties of 6-bromo-2-tert-butyl-3-[(3-chloro-4,5-diethoxyphenyl)methylideneamino]quinazolin-4-one?
6-bromo-2-tert-butyl-3-[(3-chloro-4,5-diethoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 506.83 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-tert-butyl-3-[(3-chloro-4,5-diethoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126303880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).