[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenyl] acetate

C22H22BrN3O4 — CID 126328855

IUPAC[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenyl] acetate
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)=O)c(OC)c1
InChIInChI=1S/C22H22BrN3O4/c1-4-5-6-21-25-18-9-8-16(23)12-17(18)22(28)26(21)24-13-15-7-10-19(30-14(2)27)20(11-15)29-3/h7-13H,4-6H2,1-3H3
InChIKeyMVRGIMRXEKFFQJ-UHFFFAOYSA-N
MW472.34 g/mol
LogP4.32
Rot. Bonds7

About [4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenyl] acetate

[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenyl] acetate (PubChem CID 126328855) has the molecular formula C22H22BrN3O4 and a molecular weight of 472.34 g/mol. Its IUPAC name is [4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenyl] acetate
PubChem CID126328855
Molecular FormulaC22H22BrN3O4
Molecular Weight472.34 g/mol
Exact Mass471.08
IUPAC Name[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenyl] acetate
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)=O)c(OC)c1
InChIInChI=1S/C22H22BrN3O4/c1-4-5-6-21-25-18-9-8-16(23)12-17(18)22(28)26(21)24-13-15-7-10-19(30-14(2)27)20(11-15)29-3/h7-13H,4-6H2,1-3H3
InChIKeyMVRGIMRXEKFFQJ-UHFFFAOYSA-N
XLogP4.32
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-butyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 137160340
6-bromo-3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126338375
(2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126323396
6-bromo-2-butyl-3-[(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126333981
6-bromo-2-butyl-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126324720
[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenyl] acetate
CID 126323496
2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetic acid
CID 126285423
6-bromo-2-butyl-3-[(4-methoxy-3-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126329212
6-bromo-2-butyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126330459
(2S)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 126328915
6-bromo-2-butyl-3-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126321576
2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126318837

Frequently Asked Questions

What is the IUPAC name of [4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenyl] acetate (CID 126328855) is [4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenyl] acetate is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)=O)c(OC)c1.
What is the InChIKey of [4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenyl] acetate?
The InChIKey is MVRGIMRXEKFFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O4/c1-4-5-6-21-25-18-9-8-16(23)12-17(18)22(28)26(21)24-13-15-7-10-19(30-14(2)27)20(11-15)29-3/h7-13H,4-6H2,1-3H3.
What are the key properties of [4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenyl] acetate?
[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenyl] acetate has a molecular weight of 472.34 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 126328855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).