6-bromo-3-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one

C27H25Br2N3O2 — CID 126315942

IUPAC6-bromo-3-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc(C)c2)c(Br)c1
InChIInChI=1S/C27H25Br2N3O2/c1-4-18(3)26-31-24-10-9-21(28)14-22(24)27(33)32(26)30-15-19-8-11-25(23(29)13-19)34-16-20-7-5-6-17(2)12-20/h5-15,18H,4,16H2,1-3H3/t18-/m0/s1
InChIKeyMKIXWGXFQGZEIQ-SFHVURJKSA-N
MW583.32 g/mol
LogP7.20
Rot. Bonds7

About 6-bromo-3-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one

6-bromo-3-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one (PubChem CID 126315942) has the molecular formula C27H25Br2N3O2 and a molecular weight of 583.32 g/mol. Its IUPAC name is 6-bromo-3-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
PubChem CID126315942
Molecular FormulaC27H25Br2N3O2
Molecular Weight583.32 g/mol
Exact Mass581.03
IUPAC Name6-bromo-3-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc(C)c2)c(Br)c1
InChIInChI=1S/C27H25Br2N3O2/c1-4-18(3)26-31-24-10-9-21(28)14-22(24)27(33)32(26)30-15-19-8-11-25(23(29)13-19)34-16-20-7-5-6-17(2)12-20/h5-15,18H,4,16H2,1-3H3/t18-/m0/s1
InChIKeyMKIXWGXFQGZEIQ-SFHVURJKSA-N
XLogP7.20
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.32
LogP ≤ 57.20
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-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126315915
6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126329981
6-bromo-3-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126330481
6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one
CID 126331271
6-bromo-2-[(2S)-butan-2-yl]-3-[[2,3-dibromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126330595
3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 126323039
6-bromo-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126319084
2-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile
CID 126320880
6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126337170
6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126317282
6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one
CID 126322701
6-bromo-3-[(3-bromo-5-chloro-4-phenylmethoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126323367

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one (CID 126315942) is 6-bromo-3-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc(C)c2)c(Br)c1.
What is the InChIKey of 6-bromo-3-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?
The InChIKey is MKIXWGXFQGZEIQ-SFHVURJKSA-N. The full InChI is InChI=1S/C27H25Br2N3O2/c1-4-18(3)26-31-24-10-9-21(28)14-22(24)27(33)32(26)30-15-19-8-11-25(23(29)13-19)34-16-20-7-5-6-17(2)12-20/h5-15,18H,4,16H2,1-3H3/t18-/m0/s1.
What are the key properties of 6-bromo-3-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?
6-bromo-3-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one has a molecular weight of 583.32 g/mol, XLogP of 7.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one is sourced from PubChem (CID 126315942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).