2-[3-(3,4-dimethylphenyl)-2,4-dioxoquinazolin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide

C25H22FN3O3 — CID 95917137

IUPAC2-[3-(3,4-dimethylphenyl)-2,4-dioxoquinazolin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NCc3ccc(F)cc3)c2=O)cc1C
InChIInChI=1S/C25H22FN3O3/c1-16-7-12-20(13-17(16)2)29-24(31)21-5-3-4-6-22(21)28(25(29)32)15-23(30)27-14-18-8-10-19(26)11-9-18/h3-13H,14-15H2,1-2H3,(H,27,30)
InChIKeyYDVXJEIJIAHESM-UHFFFAOYSA-N
MW431.47 g/mol
LogP3.22
Rot. Bonds5

About 2-[3-(3,4-dimethylphenyl)-2,4-dioxoquinazolin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[3-(3,4-dimethylphenyl)-2,4-dioxoquinazolin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 95917137) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is 2-[3-(3,4-dimethylphenyl)-2,4-dioxoquinazolin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-(3,4-dimethylphenyl)-2,4-dioxoquinazolin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID95917137
Molecular FormulaC25H22FN3O3
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC Name2-[3-(3,4-dimethylphenyl)-2,4-dioxoquinazolin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NCc3ccc(F)cc3)c2=O)cc1C
InChIInChI=1S/C25H22FN3O3/c1-16-7-12-20(13-17(16)2)29-24(31)21-5-3-4-6-22(21)28(25(29)32)15-23(30)27-14-18-8-10-19(26)11-9-18/h3-13H,14-15H2,1-2H3,(H,27,30)
InChIKeyYDVXJEIJIAHESM-UHFFFAOYSA-N
XLogP3.22
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide
CID 50762496
2-[2,4-dioxo-3-(3,4,5-trimethoxyphenyl)quinazolin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 6621475
2-[4-[1-[2-(benzylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-methylacetamide
CID 50763194
2-[3-(4-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 22429464
2-[4-[1-[2-(benzylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-butylacetamide
CID 42585859
2-[4-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-pentylacetamide
CID 50762709
2-[4-[1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-propylacetamide
CID 50763323
2-[3-(3,5-dimethylphenyl)-2,4-dioxoquinazolin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 46857126
2-[2,4-dioxo-3-(oxolan-2-ylmethyl)quinazolin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 110278215
3-(3,4-dimethylphenyl)-1-[(3-methylphenyl)methyl]quinazoline-2,4-dione
CID 95922194
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 22429419
N-benzyl-2-(3-methyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 6502382

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethylphenyl)-2,4-dioxoquinazolin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[3-(3,4-dimethylphenyl)-2,4-dioxoquinazolin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 95917137) is 2-[3-(3,4-dimethylphenyl)-2,4-dioxoquinazolin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-(3,4-dimethylphenyl)-2,4-dioxoquinazolin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[3-(3,4-dimethylphenyl)-2,4-dioxoquinazolin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide is Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NCc3ccc(F)cc3)c2=O)cc1C.
What is the InChIKey of 2-[3-(3,4-dimethylphenyl)-2,4-dioxoquinazolin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is YDVXJEIJIAHESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3/c1-16-7-12-20(13-17(16)2)29-24(31)21-5-3-4-6-22(21)28(25(29)32)15-23(30)27-14-18-8-10-19(26)11-9-18/h3-13H,14-15H2,1-2H3,(H,27,30).
What are the key properties of 2-[3-(3,4-dimethylphenyl)-2,4-dioxoquinazolin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[3-(3,4-dimethylphenyl)-2,4-dioxoquinazolin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 431.47 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethylphenyl)-2,4-dioxoquinazolin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 95917137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).