6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

C23H25BrClN3O2 — CID 126307818

IUPAC6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(C)(C)C
InChIInChI=1S/C23H25BrClN3O2/c1-14(2)21-27-19-8-6-16(24)11-18(19)22(29)28(21)26-12-15-10-17(25)7-9-20(15)30-13-23(3,4)5/h6-12,14H,13H2,1-5H3
InChIKeyCZXQRNGBIARSGE-UHFFFAOYSA-N
MW490.83 g/mol
LogP6.24
Rot. Bonds5

About 6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126307818) has the molecular formula C23H25BrClN3O2 and a molecular weight of 490.83 g/mol. Its IUPAC name is 6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
PubChem CID126307818
Molecular FormulaC23H25BrClN3O2
Molecular Weight490.83 g/mol
Exact Mass489.08
IUPAC Name6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(C)(C)C
InChIInChI=1S/C23H25BrClN3O2/c1-14(2)21-27-19-8-6-16(24)11-18(19)22(29)28(21)26-12-15-10-17(25)7-9-20(15)30-13-23(3,4)5/h6-12,14H,13H2,1-5H3
InChIKeyCZXQRNGBIARSGE-UHFFFAOYSA-N
XLogP6.24
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.83
LogP ≤ 56.24
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-3-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126297585
6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126327828
6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126287742
2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide
CID 126283714
6-bromo-3-[[2-bromo-3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126290665
2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(3-fluorophenyl)acetamide
CID 126295929
2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetic acid
CID 126290509
6-bromo-2-tert-butyl-3-[(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126290923
6-bromo-2-[(2R)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]quinazolin-4-one
CID 126322551
6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126311492
6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126282308
(2R)-2-[4-bromo-2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126280377

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126307818) is 6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(C)(C)C.
What is the InChIKey of 6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The InChIKey is CZXQRNGBIARSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrClN3O2/c1-14(2)21-27-19-8-6-16(24)11-18(19)22(29)28(21)26-12-15-10-17(25)7-9-20(15)30-13-23(3,4)5/h6-12,14H,13H2,1-5H3.
What are the key properties of 6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 490.83 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126307818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).