6-bromo-2-tert-butyl-3-[[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]methylideneamino]quinazolin-4-one

C25H30BrN3O3 — CID 126310696

IUPAC6-bromo-2-tert-butyl-3-[[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]methylideneamino]quinazolin-4-one
SMILESCOc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OCC(C)(C)C
InChIInChI=1S/C25H30BrN3O3/c1-24(2,3)15-32-21-16(9-8-10-20(21)31-7)14-27-29-22(30)18-13-17(26)11-12-19(18)28-23(29)25(4,5)6/h8-14H,15H2,1-7H3
InChIKeyKDQNACBMDXBBGG-UHFFFAOYSA-N
MW500.44 g/mol
LogP5.77
Rot. Bonds5

About 6-bromo-2-tert-butyl-3-[[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]methylideneamino]quinazolin-4-one

6-bromo-2-tert-butyl-3-[[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126310696) has the molecular formula C25H30BrN3O3 and a molecular weight of 500.44 g/mol. Its IUPAC name is 6-bromo-2-tert-butyl-3-[[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-tert-butyl-3-[[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]methylideneamino]quinazolin-4-one
PubChem CID126310696
Molecular FormulaC25H30BrN3O3
Molecular Weight500.44 g/mol
Exact Mass499.15
IUPAC Name6-bromo-2-tert-butyl-3-[[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]methylideneamino]quinazolin-4-one
SMILESCOc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OCC(C)(C)C
InChIInChI=1S/C25H30BrN3O3/c1-24(2,3)15-32-21-16(9-8-10-20(21)31-7)14-27-29-22(30)18-13-17(26)11-12-19(18)28-23(29)25(4,5)6/h8-14H,15H2,1-7H3
InChIKeyKDQNACBMDXBBGG-UHFFFAOYSA-N
XLogP5.77
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.44
LogP ≤ 55.77
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-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126298943
6-bromo-2-tert-butyl-3-[(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126288221
6-bromo-2-tert-butyl-3-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126282373
6-bromo-2-tert-butyl-3-[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126294207
2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126293130
methyl (2S)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
CID 126281862
6-bromo-2-tert-butyl-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126281519
6-bromo-2-tert-butyl-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126293790
2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetonitrile
CID 126294402
6-bromo-3-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126295770
6-bromo-3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126305882
6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126297642

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-tert-butyl-3-[[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-tert-butyl-3-[[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]methylideneamino]quinazolin-4-one (CID 126310696) is 6-bromo-2-tert-butyl-3-[[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-tert-butyl-3-[[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-tert-butyl-3-[[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]methylideneamino]quinazolin-4-one is COc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OCC(C)(C)C.
What is the InChIKey of 6-bromo-2-tert-butyl-3-[[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]methylideneamino]quinazolin-4-one?
The InChIKey is KDQNACBMDXBBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN3O3/c1-24(2,3)15-32-21-16(9-8-10-20(21)31-7)14-27-29-22(30)18-13-17(26)11-12-19(18)28-23(29)25(4,5)6/h8-14H,15H2,1-7H3.
What are the key properties of 6-bromo-2-tert-butyl-3-[[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-tert-butyl-3-[[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 500.44 g/mol, XLogP of 5.77, 5 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-[[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126310696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).