2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide

C25H22N4O5 — CID 3918389

IUPAC2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C25H22N4O5/c1-16-10-12-18(13-11-16)27-22(30)15-34-23-17(6-5-9-21(23)33-2)14-26-29-24(31)19-7-3-4-8-20(19)28-25(29)32/h3-14H,15H2,1-2H3,(H,27,30)(H,28,32)
InChIKeySCWOBTNWQXHIGV-UHFFFAOYSA-N
MW458.47 g/mol
LogP2.91
Rot. Bonds7

About 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 3918389) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
PubChem CID3918389
Molecular FormulaC25H22N4O5
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC Name2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C25H22N4O5/c1-16-10-12-18(13-11-16)27-22(30)15-34-23-17(6-5-9-21(23)33-2)14-26-29-24(31)19-7-3-4-8-20(19)28-25(29)32/h3-14H,15H2,1-2H3,(H,27,30)(H,28,32)
InChIKeySCWOBTNWQXHIGV-UHFFFAOYSA-N
XLogP2.91
TPSA114.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 52.91
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-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 4575125
2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(4-methylphenyl)acetamide
CID 126353779
2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide
CID 126360995
2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide
CID 126363787
2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126293130
2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126371064
2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126358706
N-(4-chlorophenyl)-2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide
CID 4032250
2-[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126326923
2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126350518
2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 5107308

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 3918389) is 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide is COc1cccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is SCWOBTNWQXHIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-16-10-12-18(13-11-16)27-22(30)15-34-23-17(6-5-9-21(23)33-2)14-26-29-24(31)19-7-3-4-8-20(19)28-25(29)32/h3-14H,15H2,1-2H3,(H,27,30)(H,28,32).
What are the key properties of 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 458.47 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 3918389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).