2-[2,3-dibromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide

C25H19Br2FN4O5 — CID 126357423

IUPAC2-[2,3-dibromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide
SMILESCCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(Br)c(Br)c1OCC(=O)Nc1ccccc1F
InChIInChI=1S/C25H19Br2FN4O5/c1-2-36-19-11-14(12-29-32-24(34)15-7-3-5-9-17(15)31-25(32)35)21(26)22(27)23(19)37-13-20(33)30-18-10-6-4-8-16(18)28/h3-12H,2,13H2,1H3,(H,30,33)(H,31,35)
InChIKeyYOOQTOJHTOWQQG-UHFFFAOYSA-N
MW634.26 g/mol
LogP4.65
Rot. Bonds8

About 2-[2,3-dibromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide

2-[2,3-dibromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126357423) has the molecular formula C25H19Br2FN4O5 and a molecular weight of 634.26 g/mol. Its IUPAC name is 2-[2,3-dibromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2,3-dibromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide
PubChem CID126357423
Molecular FormulaC25H19Br2FN4O5
Molecular Weight634.26 g/mol
Exact Mass631.97
IUPAC Name2-[2,3-dibromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide
SMILESCCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(Br)c(Br)c1OCC(=O)Nc1ccccc1F
InChIInChI=1S/C25H19Br2FN4O5/c1-2-36-19-11-14(12-29-32-24(34)15-7-3-5-9-17(15)31-25(32)35)21(26)22(27)23(19)37-13-20(33)30-18-10-6-4-8-16(18)28/h3-12H,2,13H2,1H3,(H,30,33)(H,31,35)
InChIKeyYOOQTOJHTOWQQG-UHFFFAOYSA-N
XLogP4.65
TPSA114.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.26
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
CID 3622589
2-[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide
CID 126314266
2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide
CID 126304173
2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide
CID 126353823
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]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-fluorophenyl)acetamide
CID 126359804
2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetic acid
CID 4026684
3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3950270
2-[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
CID 126288531
2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126350518
3-[(4,5-diethoxy-2-methylphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3897658
3-[[2-bromo-3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126363711

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dibromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[2,3-dibromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide (CID 126357423) is 2-[2,3-dibromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2,3-dibromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[2,3-dibromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide is CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(Br)c(Br)c1OCC(=O)Nc1ccccc1F.
What is the InChIKey of 2-[2,3-dibromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide?
The InChIKey is YOOQTOJHTOWQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Br2FN4O5/c1-2-36-19-11-14(12-29-32-24(34)15-7-3-5-9-17(15)31-25(32)35)21(26)22(27)23(19)37-13-20(33)30-18-10-6-4-8-16(18)28/h3-12H,2,13H2,1H3,(H,30,33)(H,31,35).
What are the key properties of 2-[2,3-dibromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide?
2-[2,3-dibromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 634.26 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dibromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126357423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).