2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-phenylacetamide

C23H17N5O6 — CID 4032892

IUPAC2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-phenylacetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)[nH]c2ccccc2c1=O)Nc1ccccc1
InChIInChI=1S/C23H17N5O6/c29-21(25-16-6-2-1-3-7-16)14-34-20-11-10-17(28(32)33)12-15(20)13-24-27-22(30)18-8-4-5-9-19(18)26-23(27)31/h1-13H,14H2,(H,25,29)(H,26,31)
InChIKeyVKYMHABBUNAAQB-UHFFFAOYSA-N
MW459.42 g/mol
LogP2.50
Rot. Bonds7

About 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-phenylacetamide

2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-phenylacetamide (PubChem CID 4032892) has the molecular formula C23H17N5O6 and a molecular weight of 459.42 g/mol. Its IUPAC name is 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-phenylacetamide
PubChem CID4032892
Molecular FormulaC23H17N5O6
Molecular Weight459.42 g/mol
Exact Mass459.12
IUPAC Name2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-phenylacetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)[nH]c2ccccc2c1=O)Nc1ccccc1
InChIInChI=1S/C23H17N5O6/c29-21(25-16-6-2-1-3-7-16)14-34-20-11-10-17(28(32)33)12-15(20)13-24-27-22(30)18-8-4-5-9-19(18)26-23(27)31/h1-13H,14H2,(H,25,29)(H,26,31)
InChIKeyVKYMHABBUNAAQB-UHFFFAOYSA-N
XLogP2.50
TPSA148.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate
CID 3993496
propan-2-yl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate
CID 4264638
2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126350518
3-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4568883
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-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-phenylacetamide
CID 126292036
2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]-N-phenylacetamide
CID 126323045
3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4280713
N-(4-chlorophenyl)-2-[4-nitro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide
CID 126413040
2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide
CID 126349178
N-(4-chlorophenyl)-2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide
CID 4032250

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-phenylacetamide?
The IUPAC name of 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-phenylacetamide (CID 4032892) is 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-phenylacetamide is O=C(COc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)[nH]c2ccccc2c1=O)Nc1ccccc1.
What is the InChIKey of 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-phenylacetamide?
The InChIKey is VKYMHABBUNAAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O6/c29-21(25-16-6-2-1-3-7-16)14-34-20-11-10-17(28(32)33)12-15(20)13-24-27-22(30)18-8-4-5-9-19(18)26-23(27)31/h1-13H,14H2,(H,25,29)(H,26,31).
What are the key properties of 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-phenylacetamide?
2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-phenylacetamide has a molecular weight of 459.42 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-phenylacetamide is sourced from PubChem (CID 4032892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).