6-bromo-3-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one

C26H22Br2ClN3O2 — CID 126321017

IUPAC6-bromo-3-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2Cl)c(Br)c1
InChIInChI=1S/C26H22Br2ClN3O2/c1-2-3-8-25-31-23-11-10-19(27)14-20(23)26(33)32(25)30-15-17-9-12-24(21(28)13-17)34-16-18-6-4-5-7-22(18)29/h4-7,9-15H,2-3,8,16H2,1H3
InChIKeySUKLBETXBCEQLH-UHFFFAOYSA-N
MW603.74 g/mol
LogP7.38
Rot. Bonds8

About 6-bromo-3-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one

6-bromo-3-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one (PubChem CID 126321017) has the molecular formula C26H22Br2ClN3O2 and a molecular weight of 603.74 g/mol. Its IUPAC name is 6-bromo-3-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
PubChem CID126321017
Molecular FormulaC26H22Br2ClN3O2
Molecular Weight603.74 g/mol
Exact Mass600.98
IUPAC Name6-bromo-3-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2Cl)c(Br)c1
InChIInChI=1S/C26H22Br2ClN3O2/c1-2-3-8-25-31-23-11-10-19(27)14-20(23)26(33)32(25)30-15-17-9-12-24(21(28)13-17)34-16-18-6-4-5-7-22(18)29/h4-7,9-15H,2-3,8,16H2,1H3
InChIKeySUKLBETXBCEQLH-UHFFFAOYSA-N
XLogP7.38
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.74
LogP ≤ 57.38
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-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126325715
6-bromo-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126329019
6-bromo-3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126338375
6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126294160
6-bromo-2-butyl-3-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126323975
6-bromo-3-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126332214
6-bromo-2-butyl-3-[(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126325514
6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126330232
6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126320158
6-bromo-2-butyl-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one
CID 126327882
6-bromo-3-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126322076
6-bromo-2-butyl-3-[(4-chlorophenyl)methylideneamino]quinazolin-4-one
CID 126329248

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one (CID 126321017) is 6-bromo-3-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2Cl)c(Br)c1.
What is the InChIKey of 6-bromo-3-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one?
The InChIKey is SUKLBETXBCEQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Br2ClN3O2/c1-2-3-8-25-31-23-11-10-19(27)14-20(23)26(33)32(25)30-15-17-9-12-24(21(28)13-17)34-16-18-6-4-5-7-22(18)29/h4-7,9-15H,2-3,8,16H2,1H3.
What are the key properties of 6-bromo-3-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one?
6-bromo-3-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one has a molecular weight of 603.74 g/mol, XLogP of 7.38, 8 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-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one is sourced from PubChem (CID 126321017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).