2-[5-(dimethylamino)-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide

C25H22FN5O4 — CID 126358770

IUPAC2-[5-(dimethylamino)-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
SMILESCN(C)c1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(OCC(=O)Nc2cccc(F)c2)c1
InChIInChI=1S/C25H22FN5O4/c1-30(2)19-11-10-16(14-27-31-24(33)20-8-3-4-9-21(20)29-25(31)34)22(13-19)35-15-23(32)28-18-7-5-6-17(26)12-18/h3-14H,15H2,1-2H3,(H,28,32)(H,29,34)
InChIKeyYRZICBAIHPYZPX-UHFFFAOYSA-N
MW475.48 g/mol
LogP2.79
Rot. Bonds7

About 2-[5-(dimethylamino)-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide

2-[5-(dimethylamino)-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide (PubChem CID 126358770) has the molecular formula C25H22FN5O4 and a molecular weight of 475.48 g/mol. Its IUPAC name is 2-[5-(dimethylamino)-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[5-(dimethylamino)-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
PubChem CID126358770
Molecular FormulaC25H22FN5O4
Molecular Weight475.48 g/mol
Exact Mass475.17
IUPAC Name2-[5-(dimethylamino)-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
SMILESCN(C)c1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(OCC(=O)Nc2cccc(F)c2)c1
InChIInChI=1S/C25H22FN5O4/c1-30(2)19-11-10-16(14-27-31-24(33)20-8-3-4-9-21(20)29-25(31)34)22(13-19)35-15-23(32)28-18-7-5-6-17(26)12-18/h3-14H,15H2,1-2H3,(H,28,32)(H,29,34)
InChIKeyYRZICBAIHPYZPX-UHFFFAOYSA-N
XLogP2.79
TPSA108.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 52.79
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-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide
CID 126363787
ethyl 2-[5-(dimethylamino)-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 3556532
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]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126350518
2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]-N-(4-fluorophenyl)acetamide
CID 126291747
3-[[2-[(2,4-dichlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4558111
2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-phenylacetamide
CID 4032892
2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-phenylacetamide
CID 126358160
2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide
CID 3944031
2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 3918389
2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
CID 3622589
2-[4-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide
CID 126357381

Frequently Asked Questions

What is the IUPAC name of 2-[5-(dimethylamino)-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[5-(dimethylamino)-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide (CID 126358770) is 2-[5-(dimethylamino)-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[5-(dimethylamino)-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[5-(dimethylamino)-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide is CN(C)c1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(OCC(=O)Nc2cccc(F)c2)c1.
What is the InChIKey of 2-[5-(dimethylamino)-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide?
The InChIKey is YRZICBAIHPYZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O4/c1-30(2)19-11-10-16(14-27-31-24(33)20-8-3-4-9-21(20)29-25(31)34)22(13-19)35-15-23(32)28-18-7-5-6-17(26)12-18/h3-14H,15H2,1-2H3,(H,28,32)(H,29,34).
What are the key properties of 2-[5-(dimethylamino)-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide?
2-[5-(dimethylamino)-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide has a molecular weight of 475.48 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(dimethylamino)-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126358770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).