6-bromo-3-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one

C28H27Br2N3O3 — CID 126338153

IUPAC6-bromo-3-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2ccc(C)cc2)cc1Br
InChIInChI=1S/C28H27Br2N3O3/c1-4-5-6-27-32-24-12-11-21(29)14-22(24)28(34)33(27)31-16-20-13-25(35-3)26(15-23(20)30)36-17-19-9-7-18(2)8-10-19/h7-16H,4-6,17H2,1-3H3
InChIKeyJDQKSHXIMBKJEP-UHFFFAOYSA-N
MW613.35 g/mol
LogP7.04
Rot. Bonds9

About 6-bromo-3-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one

6-bromo-3-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one (PubChem CID 126338153) has the molecular formula C28H27Br2N3O3 and a molecular weight of 613.35 g/mol. Its IUPAC name is 6-bromo-3-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
PubChem CID126338153
Molecular FormulaC28H27Br2N3O3
Molecular Weight613.35 g/mol
Exact Mass611.04
IUPAC Name6-bromo-3-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2ccc(C)cc2)cc1Br
InChIInChI=1S/C28H27Br2N3O3/c1-4-5-6-27-32-24-12-11-21(29)14-22(24)28(34)33(27)31-16-20-13-25(35-3)26(15-23(20)30)36-17-19-9-7-18(2)8-10-19/h7-16H,4-6,17H2,1-3H3
InChIKeyJDQKSHXIMBKJEP-UHFFFAOYSA-N
XLogP7.04
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.35
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126318436
6-bromo-3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126327530
6-bromo-3-[[5-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126325297
6-bromo-3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126332571
6-bromo-3-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126318328
6-bromo-3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126317045
6-bromo-3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126323409
6-bromo-3-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126281619
6-bromo-2-butyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126330459
6-bromo-2-butyl-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126319284
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one
CID 126318421
6-bromo-3-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126282568

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one (CID 126338153) is 6-bromo-3-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2ccc(C)cc2)cc1Br.
What is the InChIKey of 6-bromo-3-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one?
The InChIKey is JDQKSHXIMBKJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Br2N3O3/c1-4-5-6-27-32-24-12-11-21(29)14-22(24)28(34)33(27)31-16-20-13-25(35-3)26(15-23(20)30)36-17-19-9-7-18(2)8-10-19/h7-16H,4-6,17H2,1-3H3.
What are the key properties of 6-bromo-3-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one?
6-bromo-3-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one has a molecular weight of 613.35 g/mol, XLogP of 7.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one is sourced from PubChem (CID 126338153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).