6-bromo-2-tert-butyl-3-[[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one

C21H20BrN3O — CID 126301580

IUPAC6-bromo-2-tert-butyl-3-[[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one
SMILESCC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=C/C=C/c1ccccc1
InChIInChI=1S/C21H20BrN3O/c1-21(2,3)20-24-18-12-11-16(22)14-17(18)19(26)25(20)23-13-7-10-15-8-5-4-6-9-15/h4-14H,1-3H3/b10-7+,23-13?
InChIKeyFEXYIAIQXUANDF-LLIHPHHJSA-N
MW410.32 g/mol
LogP5.00
Rot. Bonds3

About 6-bromo-2-tert-butyl-3-[[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one

6-bromo-2-tert-butyl-3-[[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one (PubChem CID 126301580) has the molecular formula C21H20BrN3O and a molecular weight of 410.32 g/mol. Its IUPAC name is 6-bromo-2-tert-butyl-3-[[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-tert-butyl-3-[[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one
PubChem CID126301580
Molecular FormulaC21H20BrN3O
Molecular Weight410.32 g/mol
Exact Mass409.08
IUPAC Name6-bromo-2-tert-butyl-3-[[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one
SMILESCC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=C/C=C/c1ccccc1
InChIInChI=1S/C21H20BrN3O/c1-21(2,3)20-24-18-12-11-16(22)14-17(18)19(26)25(20)23-13-7-10-15-8-5-4-6-9-15/h4-14H,1-3H3/b10-7+,23-13?
InChIKeyFEXYIAIQXUANDF-LLIHPHHJSA-N
XLogP5.00
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.32
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-fluorophenyl)methylideneamino]quinazolin-4-one
CID 126280113
6-bromo-2-tert-butyl-3-[(4-fluorophenyl)methylideneamino]quinazolin-4-one
CID 126307066
6-bromo-2-tert-butyl-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126281519
3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one
CID 126283695
6-bromo-3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126305882
ethyl 2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126301754
6-bromo-2-tert-butyl-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126290377
6-bromo-3-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126310991
6-bromo-2-tert-butyl-3-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126303292
6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126309343
6-bromo-3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126313468
6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126302328

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-tert-butyl-3-[[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-tert-butyl-3-[[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one (CID 126301580) is 6-bromo-2-tert-butyl-3-[[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-tert-butyl-3-[[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-tert-butyl-3-[[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one is CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=C/C=C/c1ccccc1.
What is the InChIKey of 6-bromo-2-tert-butyl-3-[[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one?
The InChIKey is FEXYIAIQXUANDF-LLIHPHHJSA-N. The full InChI is InChI=1S/C21H20BrN3O/c1-21(2,3)20-24-18-12-11-16(22)14-17(18)19(26)25(20)23-13-7-10-15-8-5-4-6-9-15/h4-14H,1-3H3/b10-7+,23-13?.
What are the key properties of 6-bromo-2-tert-butyl-3-[[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one?
6-bromo-2-tert-butyl-3-[[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one has a molecular weight of 410.32 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-tert-butyl-3-[[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one is sourced from PubChem (CID 126301580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).