6-bromo-2-tert-butyl-3-[(3-fluorophenyl)methylideneamino]quinazolin-4-one

C19H17BrFN3O — CID 126280113

IUPAC6-bromo-2-tert-butyl-3-[(3-fluorophenyl)methylideneamino]quinazolin-4-one
SMILESCC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(F)c1
InChIInChI=1S/C19H17BrFN3O/c1-19(2,3)18-23-16-8-7-13(20)10-15(16)17(25)24(18)22-11-12-5-4-6-14(21)9-12/h4-11H,1-3H3
InChIKeyAOTPZIOBDOHOME-UHFFFAOYSA-N
MW402.27 g/mol
LogP4.48
Rot. Bonds2

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

6-bromo-2-tert-butyl-3-[(3-fluorophenyl)methylideneamino]quinazolin-4-one (PubChem CID 126280113) has the molecular formula C19H17BrFN3O and a molecular weight of 402.27 g/mol. Its IUPAC name is 6-bromo-2-tert-butyl-3-[(3-fluorophenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-tert-butyl-3-[(3-fluorophenyl)methylideneamino]quinazolin-4-one
PubChem CID126280113
Molecular FormulaC19H17BrFN3O
Molecular Weight402.27 g/mol
Exact Mass401.05
IUPAC Name6-bromo-2-tert-butyl-3-[(3-fluorophenyl)methylideneamino]quinazolin-4-one
SMILESCC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(F)c1
InChIInChI=1S/C19H17BrFN3O/c1-19(2,3)18-23-16-8-7-13(20)10-15(16)17(25)24(18)22-11-12-5-4-6-14(21)9-12/h4-11H,1-3H3
InChIKeyAOTPZIOBDOHOME-UHFFFAOYSA-N
XLogP4.48
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.27
LogP ≤ 54.48
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-[(4-fluorophenyl)methylideneamino]quinazolin-4-one
CID 126307066
6-bromo-3-[(3-fluorophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126305274
6-bromo-2-tert-butyl-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126281519
2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
CID 126290331
6-bromo-2-tert-butyl-3-[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126294207
6-bromo-2-tert-butyl-3-[[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one
CID 126301580
2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide
CID 126298746
6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126284889
6-bromo-2-tert-butyl-3-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126300103
6-bromo-2-tert-butyl-3-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one
CID 126290311
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-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
CID 126287010

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-tert-butyl-3-[(3-fluorophenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-tert-butyl-3-[(3-fluorophenyl)methylideneamino]quinazolin-4-one (CID 126280113) is 6-bromo-2-tert-butyl-3-[(3-fluorophenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-tert-butyl-3-[(3-fluorophenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-tert-butyl-3-[(3-fluorophenyl)methylideneamino]quinazolin-4-one is CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(F)c1.
What is the InChIKey of 6-bromo-2-tert-butyl-3-[(3-fluorophenyl)methylideneamino]quinazolin-4-one?
The InChIKey is AOTPZIOBDOHOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFN3O/c1-19(2,3)18-23-16-8-7-13(20)10-15(16)17(25)24(18)22-11-12-5-4-6-14(21)9-12/h4-11H,1-3H3.
What are the key properties of 6-bromo-2-tert-butyl-3-[(3-fluorophenyl)methylideneamino]quinazolin-4-one?
6-bromo-2-tert-butyl-3-[(3-fluorophenyl)methylideneamino]quinazolin-4-one has a molecular weight of 402.27 g/mol, XLogP of 4.48, 2 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-[(3-fluorophenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126280113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).