2-[2-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide

C23H16BrFN4O4 — CID 126367804

IUPAC2-[2-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
SMILESO=C(COc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Br)Nc1cccc(F)c1
InChIInChI=1S/C23H16BrFN4O4/c24-18-10-14(12-26-29-22(31)17-6-1-2-7-19(17)28-23(29)32)8-9-20(18)33-13-21(30)27-16-5-3-4-15(25)11-16/h1-12H,13H2,(H,27,30)(H,28,32)
InChIKeyTVORMWUMSQHGMI-UHFFFAOYSA-N
MW511.31 g/mol
LogP3.49
Rot. Bonds6

About 2-[2-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide

2-[2-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide (PubChem CID 126367804) has the molecular formula C23H16BrFN4O4 and a molecular weight of 511.31 g/mol. Its IUPAC name is 2-[2-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
PubChem CID126367804
Molecular FormulaC23H16BrFN4O4
Molecular Weight511.31 g/mol
Exact Mass510.03
IUPAC Name2-[2-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
SMILESO=C(COc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Br)Nc1cccc(F)c1
InChIInChI=1S/C23H16BrFN4O4/c24-18-10-14(12-26-29-22(31)17-6-1-2-7-19(17)28-23(29)32)8-9-20(18)33-13-21(30)27-16-5-3-4-15(25)11-16/h1-12H,13H2,(H,27,30)(H,28,32)
InChIKeyTVORMWUMSQHGMI-UHFFFAOYSA-N
XLogP3.49
TPSA105.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.31
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide
CID 3944031
2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-phenylacetamide
CID 126358160
2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide
CID 126363787
2-[5-(dimethylamino)-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
CID 126358770
2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126350518
2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
CID 126280788
2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
CID 126316753
2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide
CID 126353823
2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126358706
2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 5127721
2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 4575125
2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(3-fluorophenyl)acetamide
CID 126284249

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[2-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide (CID 126367804) is 2-[2-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide is O=C(COc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Br)Nc1cccc(F)c1.
What is the InChIKey of 2-[2-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide?
The InChIKey is TVORMWUMSQHGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrFN4O4/c24-18-10-14(12-26-29-22(31)17-6-1-2-7-19(17)28-23(29)32)8-9-20(18)33-13-21(30)27-16-5-3-4-15(25)11-16/h1-12H,13H2,(H,27,30)(H,28,32).
What are the key properties of 2-[2-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide?
2-[2-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide has a molecular weight of 511.31 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126367804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).