6-bromo-2-butyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one

C20H20BrN3O3 — CID 137160340

IUPAC6-bromo-2-butyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c(OC)c1
InChIInChI=1S/C20H20BrN3O3/c1-3-4-5-19-23-16-8-7-14(21)11-15(16)20(26)24(19)22-12-13-6-9-17(25)18(10-13)27-2/h6-12,25H,3-5H2,1-2H3
InChIKeySOMGTXBJSXTZTK-UHFFFAOYSA-N
MW430.30 g/mol
LogP4.10
Rot. Bonds6

About 6-bromo-2-butyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one

6-bromo-2-butyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 137160340) has the molecular formula C20H20BrN3O3 and a molecular weight of 430.30 g/mol. Its IUPAC name is 6-bromo-2-butyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-butyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
PubChem CID137160340
Molecular FormulaC20H20BrN3O3
Molecular Weight430.30 g/mol
Exact Mass429.07
IUPAC Name6-bromo-2-butyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c(OC)c1
InChIInChI=1S/C20H20BrN3O3/c1-3-4-5-19-23-16-8-7-14(21)11-15(16)20(26)24(19)22-12-13-6-9-17(25)18(10-13)27-2/h6-12,25H,3-5H2,1-2H3
InChIKeySOMGTXBJSXTZTK-UHFFFAOYSA-N
XLogP4.10
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126338375
6-bromo-2-butyl-3-[(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126333981
[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenyl] acetate
CID 126328855
6-bromo-2-butyl-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126324720
(2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126323396
6-bromo-2-butyl-3-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126321576
6-bromo-2-butyl-3-[(4-methoxy-3-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126329212
(2S)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 126328915
6-bromo-2-butyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126330459
2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide
CID 126333338
6-bromo-2-butyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126324099
6-bromo-2-butyl-3-[(4-chlorophenyl)methylideneamino]quinazolin-4-one
CID 126329248

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-butyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-butyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one (CID 137160340) is 6-bromo-2-butyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-butyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-butyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c(OC)c1.
What is the InChIKey of 6-bromo-2-butyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is SOMGTXBJSXTZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O3/c1-3-4-5-19-23-16-8-7-14(21)11-15(16)20(26)24(19)22-12-13-6-9-17(25)18(10-13)27-2/h6-12,25H,3-5H2,1-2H3.
What are the key properties of 6-bromo-2-butyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one?
6-bromo-2-butyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 430.30 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-butyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 137160340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).