6-bromo-2-tert-butyl-3-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one

C23H24BrFN4O — CID 126290311

IUPAC6-bromo-2-tert-butyl-3-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one
SMILESCC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1F
InChIInChI=1S/C23H24BrFN4O/c1-23(2,3)22-27-20-9-7-16(24)12-18(20)21(30)29(22)26-14-15-6-8-17(13-19(15)25)28-10-4-5-11-28/h6-9,12-14H,4-5,10-11H2,1-3H3
InChIKeyLACYSMMLIQYKHD-UHFFFAOYSA-N
MW471.37 g/mol
LogP5.08
Rot. Bonds3

About 6-bromo-2-tert-butyl-3-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one

6-bromo-2-tert-butyl-3-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126290311) has the molecular formula C23H24BrFN4O and a molecular weight of 471.37 g/mol. Its IUPAC name is 6-bromo-2-tert-butyl-3-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-tert-butyl-3-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one
PubChem CID126290311
Molecular FormulaC23H24BrFN4O
Molecular Weight471.37 g/mol
Exact Mass470.11
IUPAC Name6-bromo-2-tert-butyl-3-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one
SMILESCC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1F
InChIInChI=1S/C23H24BrFN4O/c1-23(2,3)22-27-20-9-7-16(24)12-18(20)21(30)29(22)26-14-15-6-8-17(13-19(15)25)28-10-4-5-11-28/h6-9,12-14H,4-5,10-11H2,1-3H3
InChIKeyLACYSMMLIQYKHD-UHFFFAOYSA-N
XLogP5.08
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.37
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-[(2S)-butan-2-yl]-3-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one
CID 126330536
6-bromo-2-butyl-3-[(2-fluoro-4-piperidin-1-ylphenyl)methylideneamino]quinazolin-4-one
CID 126318023
6-bromo-2-tert-butyl-3-[(4-fluorophenyl)methylideneamino]quinazolin-4-one
CID 126307066
6-bromo-2-tert-butyl-3-[(3-fluorophenyl)methylideneamino]quinazolin-4-one
CID 126280113
6-bromo-3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126305882
6-bromo-2-ethyl-3-[(4-piperidin-1-ylphenyl)methylideneamino]quinazolin-4-one
CID 126290715
6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126302328
6-bromo-2-tert-butyl-3-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
CID 126287010
6-bromo-2-cyclohexyl-3-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one
CID 126326024
6-bromo-2-tert-butyl-3-[(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126290923
6-bromo-2-tert-butyl-3-[[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one
CID 126301580
(2S)-2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126301463

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-tert-butyl-3-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-tert-butyl-3-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one (CID 126290311) is 6-bromo-2-tert-butyl-3-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-tert-butyl-3-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-tert-butyl-3-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one is CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1F.
What is the InChIKey of 6-bromo-2-tert-butyl-3-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is LACYSMMLIQYKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrFN4O/c1-23(2,3)22-27-20-9-7-16(24)12-18(20)21(30)29(22)26-14-15-6-8-17(13-19(15)25)28-10-4-5-11-28/h6-9,12-14H,4-5,10-11H2,1-3H3.
What are the key properties of 6-bromo-2-tert-butyl-3-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one?
6-bromo-2-tert-butyl-3-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 471.37 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-tert-butyl-3-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126290311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).