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

C27H26BrN3O4 — CID 126313959

IUPAC6-bromo-3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C27H26BrN3O4/c1-5-25-30-22-11-10-20(28)14-21(22)27(32)31(25)29-15-19-12-23(33-3)26(24(13-19)34-4)35-16-18-8-6-17(2)7-9-18/h6-15H,5,16H2,1-4H3
InChIKeyWKJUDUWMCSSXSN-UHFFFAOYSA-N
MW536.43 g/mol
LogP5.51
Rot. Bonds8

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

6-bromo-3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one (PubChem CID 126313959) has the molecular formula C27H26BrN3O4 and a molecular weight of 536.43 g/mol. Its IUPAC name is 6-bromo-3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
PubChem CID126313959
Molecular FormulaC27H26BrN3O4
Molecular Weight536.43 g/mol
Exact Mass535.11
IUPAC Name6-bromo-3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C27H26BrN3O4/c1-5-25-30-22-11-10-20(28)14-21(22)27(32)31(25)29-15-19-12-23(33-3)26(24(13-19)34-4)35-16-18-8-6-17(2)7-9-18/h6-15H,5,16H2,1-4H3
InChIKeyWKJUDUWMCSSXSN-UHFFFAOYSA-N
XLogP5.51
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.43
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126298495
6-bromo-3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126332571
6-bromo-3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126310595
6-bromo-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126299834
6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126311347
6-bromo-3-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126306718
6-bromo-2-ethyl-3-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylideneamino]quinazolin-4-one
CID 126306626
6-bromo-2-ethyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126313237
6-bromo-3-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126304833
6-bromo-3-[(3,5-dimethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126310883
6-bromo-3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126303233
6-bromo-3-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126308173

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one (CID 126313959) is 6-bromo-3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2ccc(C)cc2)c(OC)c1.
What is the InChIKey of 6-bromo-3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one?
The InChIKey is WKJUDUWMCSSXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN3O4/c1-5-25-30-22-11-10-20(28)14-21(22)27(32)31(25)29-15-19-12-23(33-3)26(24(13-19)34-4)35-16-18-8-6-17(2)7-9-18/h6-15H,5,16H2,1-4H3.
What are the key properties of 6-bromo-3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one?
6-bromo-3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one has a molecular weight of 536.43 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one is sourced from PubChem (CID 126313959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).