2-[4-(2-anilinoethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one

C26H27N3O4 — CID 136642583

IUPAC2-[4-(2-anilinoethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCNc4ccccc4)c(C)c3)nc2c1
InChIInChI=1S/C26H27N3O4/c1-16-12-18(13-17(2)24(16)33-11-10-27-19-8-6-5-7-9-19)25-28-21-14-20(31-3)15-22(32-4)23(21)26(30)29-25/h5-9,12-15,27H,10-11H2,1-4H3,(H,28,29,30)
InChIKeyVXLNYOZUPJNDII-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.72
Rot. Bonds8

About 2-[4-(2-anilinoethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one

2-[4-(2-anilinoethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 136642583) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[4-(2-anilinoethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-(2-anilinoethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
PubChem CID136642583
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name2-[4-(2-anilinoethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCNc4ccccc4)c(C)c3)nc2c1
InChIInChI=1S/C26H27N3O4/c1-16-12-18(13-17(2)24(16)33-11-10-27-19-8-6-5-7-9-19)25-28-21-14-20(31-3)15-22(32-4)23(21)26(30)29-25/h5-9,12-15,27H,10-11H2,1-4H3,(H,28,29,30)
InChIKeyVXLNYOZUPJNDII-UHFFFAOYSA-N
XLogP4.72
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-ethoxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
CID 166705083
2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one;N'-hydroxy-N-phenyloctanediamide
CID 176514908
3-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]propane-1-sulfonic acid
CID 136501064
3-[2-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethoxy]ethoxy]propanoic acid
CID 164785230
1-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl]-3-(C,N-dimethylcarbonimidoyl)urea
CID 136593461
2-[4-[2-(4-hydroxy-2-oxo-5-phenyl-1H-imidazol-3-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
CID 136659248
2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
CID 137133602
2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenoxy]ethyl N-(4-fluorophenyl)carbamate
CID 142764227
5,7-dimethoxy-2-(3-methylphenyl)-3H-quinazolin-4-one
CID 166629023
2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl (5-methyl-2-sulfamoylthiophen-3-yl) carbonate
CID 175716467
3-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenyl]propanamide
CID 136611317
N-(3-chloro-4-morpholin-4-ylphenyl)-2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]acetamide
CID 166630869

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-anilinoethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[4-(2-anilinoethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one (CID 136642583) is 2-[4-(2-anilinoethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-(2-anilinoethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-(2-anilinoethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one is COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCNc4ccccc4)c(C)c3)nc2c1.
What is the InChIKey of 2-[4-(2-anilinoethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is VXLNYOZUPJNDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-16-12-18(13-17(2)24(16)33-11-10-27-19-8-6-5-7-9-19)25-28-21-14-20(31-3)15-22(32-4)23(21)26(30)29-25/h5-9,12-15,27H,10-11H2,1-4H3,(H,28,29,30).
What are the key properties of 2-[4-(2-anilinoethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one?
2-[4-(2-anilinoethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 445.52 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-anilinoethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 136642583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).