6-bromo-3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one

C26H20Br4ClN3O2 — CID 126334238

IUPAC6-bromo-3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCc1ccc(Br)cc1Br
InChIInChI=1S/C26H20Br4ClN3O2/c1-3-14(2)25-33-23-7-6-17(27)9-20(23)26(35)34(25)32-12-16-8-19(31)11-22(30)24(16)36-13-15-4-5-18(28)10-21(15)29/h4-12,14H,3,13H2,1-2H3/t14-/m0/s1
InChIKeyYXYSHMVBBFPRAZ-AWEZNQCLSA-N
MW761.53 g/mol
LogP9.07
Rot. Bonds7

About 6-bromo-3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one

6-bromo-3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one (PubChem CID 126334238) has the molecular formula C26H20Br4ClN3O2 and a molecular weight of 761.53 g/mol. Its IUPAC name is 6-bromo-3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
PubChem CID126334238
Molecular FormulaC26H20Br4ClN3O2
Molecular Weight761.53 g/mol
Exact Mass756.80
IUPAC Name6-bromo-3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCc1ccc(Br)cc1Br
InChIInChI=1S/C26H20Br4ClN3O2/c1-3-14(2)25-33-23-7-6-17(27)9-20(23)26(35)34(25)32-12-16-8-19(31)11-22(30)24(16)36-13-15-4-5-18(28)10-21(15)29/h4-12,14H,3,13H2,1-2H3/t14-/m0/s1
InChIKeyYXYSHMVBBFPRAZ-AWEZNQCLSA-N
XLogP9.07
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.53
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-bromo-3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one with MolForge

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Related Compounds

6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126342619
6-bromo-3-[(3-bromo-5-chloro-2-methoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126340134
2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetic acid
CID 126330064
(2S)-2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid
CID 126316099
6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]quinazolin-4-one
CID 126319435
6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126336779
6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126332344
6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126309741
6-bromo-2-[(2S)-butan-2-yl]-3-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126332292
methyl (2R)-2-[2-bromo-6-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoate
CID 126337307
6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126331612
6-bromo-2-[(2R)-butan-2-yl]-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126315182

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one (CID 126334238) is 6-bromo-3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCc1ccc(Br)cc1Br.
What is the InChIKey of 6-bromo-3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?
The InChIKey is YXYSHMVBBFPRAZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H20Br4ClN3O2/c1-3-14(2)25-33-23-7-6-17(27)9-20(23)26(35)34(25)32-12-16-8-19(31)11-22(30)24(16)36-13-15-4-5-18(28)10-21(15)29/h4-12,14H,3,13H2,1-2H3/t14-/m0/s1.
What are the key properties of 6-bromo-3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?
6-bromo-3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one has a molecular weight of 761.53 g/mol, XLogP of 9.07, 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-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one is sourced from PubChem (CID 126334238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).