6-bromo-2-tert-butyl-3-[[3,5-dimethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

C29H30BrN3O4 — CID 126283471

IUPAC6-bromo-2-tert-butyl-3-[[3,5-dimethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
SMILESCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCc1cccc(C)c1
InChIInChI=1S/C29H30BrN3O4/c1-18-8-7-9-19(12-18)17-37-26-24(35-5)13-20(14-25(26)36-6)16-31-33-27(34)22-15-21(30)10-11-23(22)32-28(33)29(2,3)4/h7-16H,17H2,1-6H3
InChIKeyBOAXMFFMZHTDSR-UHFFFAOYSA-N
MW564.48 g/mol
LogP6.24
Rot. Bonds7

About 6-bromo-2-tert-butyl-3-[[3,5-dimethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

6-bromo-2-tert-butyl-3-[[3,5-dimethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126283471) has the molecular formula C29H30BrN3O4 and a molecular weight of 564.48 g/mol. Its IUPAC name is 6-bromo-2-tert-butyl-3-[[3,5-dimethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-tert-butyl-3-[[3,5-dimethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
PubChem CID126283471
Molecular FormulaC29H30BrN3O4
Molecular Weight564.48 g/mol
Exact Mass563.14
IUPAC Name6-bromo-2-tert-butyl-3-[[3,5-dimethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
SMILESCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCc1cccc(C)c1
InChIInChI=1S/C29H30BrN3O4/c1-18-8-7-9-19(12-18)17-37-26-24(35-5)13-20(14-25(26)36-6)16-31-33-27(34)22-15-21(30)10-11-23(22)32-28(33)29(2,3)4/h7-16H,17H2,1-6H3
InChIKeyBOAXMFFMZHTDSR-UHFFFAOYSA-N
XLogP6.24
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.48
LogP ≤ 56.24
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-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126297642
6-bromo-2-tert-butyl-3-[[3,5-dimethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126308073
6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126291713
6-bromo-2-tert-butyl-3-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126308514
6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126298712
6-bromo-2-tert-butyl-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126292987
6-bromo-3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126283774
6-bromo-2-tert-butyl-3-[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126294207
6-bromo-3-[[2-bromo-3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126282887
6-bromo-2-tert-butyl-3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126284899
6-bromo-2-tert-butyl-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126302619
6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126311347

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-tert-butyl-3-[[3,5-dimethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-tert-butyl-3-[[3,5-dimethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126283471) is 6-bromo-2-tert-butyl-3-[[3,5-dimethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-tert-butyl-3-[[3,5-dimethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-tert-butyl-3-[[3,5-dimethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCc1cccc(C)c1.
What is the InChIKey of 6-bromo-2-tert-butyl-3-[[3,5-dimethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The InChIKey is BOAXMFFMZHTDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrN3O4/c1-18-8-7-9-19(12-18)17-37-26-24(35-5)13-20(14-25(26)36-6)16-31-33-27(34)22-15-21(30)10-11-23(22)32-28(33)29(2,3)4/h7-16H,17H2,1-6H3.
What are the key properties of 6-bromo-2-tert-butyl-3-[[3,5-dimethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-tert-butyl-3-[[3,5-dimethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 564.48 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-tert-butyl-3-[[3,5-dimethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126283471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).