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

C23H16BrFN4O4 — CID 126350518

IUPAC2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
SMILESO=C(COc1ccc(Br)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O)Nc1ccc(F)cc1
InChIInChI=1S/C23H16BrFN4O4/c24-15-5-10-20(33-13-21(30)27-17-8-6-16(25)7-9-17)14(11-15)12-26-29-22(31)18-3-1-2-4-19(18)28-23(29)32/h1-12H,13H2,(H,27,30)(H,28,32)
InChIKeyHEUKHJJTLMQHQZ-UHFFFAOYSA-N
MW511.31 g/mol
LogP3.49
Rot. Bonds6

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

2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126350518) has the molecular formula C23H16BrFN4O4 and a molecular weight of 511.31 g/mol. Its IUPAC name is 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
PubChem CID126350518
Molecular FormulaC23H16BrFN4O4
Molecular Weight511.31 g/mol
Exact Mass510.03
IUPAC Name2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
SMILESO=C(COc1ccc(Br)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O)Nc1ccc(F)cc1
InChIInChI=1S/C23H16BrFN4O4/c24-15-5-10-20(33-13-21(30)27-17-8-6-16(25)7-9-17)14(11-15)12-26-29-22(31)18-3-1-2-4-19(18)28-23(29)32/h1-12H,13H2,(H,27,30)(H,28,32)
InChIKeyHEUKHJJTLMQHQZ-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-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-phenylacetamide
CID 4032892
2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide
CID 126363787
3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3950270
ethyl 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 3475424
2-[2-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
CID 126367804
2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide
CID 126360995
2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126291218
2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126310090
2-[1-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(4-fluorophenyl)acetamide
CID 126290453
3-[(5-bromo-2-methoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 5217285
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide (CID 126350518) is 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide is O=C(COc1ccc(Br)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The InChIKey is HEUKHJJTLMQHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrFN4O4/c24-15-5-10-20(33-13-21(30)27-17-8-6-16(25)7-9-17)14(11-15)12-26-29-22(31)18-3-1-2-4-19(18)28-23(29)32/h1-12H,13H2,(H,27,30)(H,28,32).
What are the key properties of 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide?
2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(4-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-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126350518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).