6-bromo-3-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylideneamino]-2-propylquinazolin-4-one

C24H26BrN3O3 — CID 126325831

IUPAC6-bromo-3-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylideneamino]-2-propylquinazolin-4-one
SMILESC=CCc1cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OC
InChIInChI=1S/C24H26BrN3O3/c1-5-8-17-12-16(13-21(31-7-3)23(17)30-4)15-26-28-22(9-6-2)27-20-11-10-18(25)14-19(20)24(28)29/h5,10-15H,1,6-9H2,2-4H3
InChIKeyKFQNTQHKPHUXFU-UHFFFAOYSA-N
MW484.39 g/mol
LogP5.13
Rot. Bonds9

About 6-bromo-3-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylideneamino]-2-propylquinazolin-4-one

6-bromo-3-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylideneamino]-2-propylquinazolin-4-one (PubChem CID 126325831) has the molecular formula C24H26BrN3O3 and a molecular weight of 484.39 g/mol. Its IUPAC name is 6-bromo-3-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylideneamino]-2-propylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylideneamino]-2-propylquinazolin-4-one
PubChem CID126325831
Molecular FormulaC24H26BrN3O3
Molecular Weight484.39 g/mol
Exact Mass483.12
IUPAC Name6-bromo-3-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylideneamino]-2-propylquinazolin-4-one
SMILESC=CCc1cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OC
InChIInChI=1S/C24H26BrN3O3/c1-5-8-17-12-16(13-21(31-7-3)23(17)30-4)15-26-28-22(9-6-2)27-20-11-10-18(25)14-19(20)24(28)29/h5,10-15H,1,6-9H2,2-4H3
InChIKeyKFQNTQHKPHUXFU-UHFFFAOYSA-N
XLogP5.13
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.39
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126299834
(2R)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoic acid
CID 126323818
6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126319372
3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126325767
2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(4-methylphenyl)acetamide
CID 126320719
6-bromo-3-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126319901
6-bromo-2-butyl-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126329815
2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(4-fluorophenyl)acetamide
CID 126325587
6-bromo-3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126328898
6-bromo-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126287108
6-bromo-2-ethyl-3-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylideneamino]quinazolin-4-one
CID 126306626
2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetonitrile
CID 126310277

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylideneamino]-2-propylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylideneamino]-2-propylquinazolin-4-one (CID 126325831) is 6-bromo-3-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylideneamino]-2-propylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylideneamino]-2-propylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylideneamino]-2-propylquinazolin-4-one is C=CCc1cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OC.
What is the InChIKey of 6-bromo-3-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylideneamino]-2-propylquinazolin-4-one?
The InChIKey is KFQNTQHKPHUXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O3/c1-5-8-17-12-16(13-21(31-7-3)23(17)30-4)15-26-28-22(9-6-2)27-20-11-10-18(25)14-19(20)24(28)29/h5,10-15H,1,6-9H2,2-4H3.
What are the key properties of 6-bromo-3-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylideneamino]-2-propylquinazolin-4-one?
6-bromo-3-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylideneamino]-2-propylquinazolin-4-one has a molecular weight of 484.39 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylideneamino]-2-propylquinazolin-4-one is sourced from PubChem (CID 126325831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).