methyl 2-[[2-[3-(4-methylphenyl)-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate

C25H21N3O5 — CID 15989186

IUPACmethyl 2-[[2-[3-(4-methylphenyl)-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(C)cc2)c(=O)c2ccccc21
InChIInChI=1S/C25H21N3O5/c1-16-11-13-17(14-12-16)28-23(30)19-8-4-6-10-21(19)27(25(28)32)15-22(29)26-20-9-5-3-7-18(20)24(31)33-2/h3-14H,15H2,1-2H3,(H,26,29)
InChIKeyWYKCZVHFQBQRCQ-UHFFFAOYSA-N
MW443.46 g/mol
LogP2.89
Rot. Bonds5

About methyl 2-[[2-[3-(4-methylphenyl)-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate

methyl 2-[[2-[3-(4-methylphenyl)-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate (PubChem CID 15989186) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is methyl 2-[[2-[3-(4-methylphenyl)-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[3-(4-methylphenyl)-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate
PubChem CID15989186
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Namemethyl 2-[[2-[3-(4-methylphenyl)-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(C)cc2)c(=O)c2ccccc21
InChIInChI=1S/C25H21N3O5/c1-16-11-13-17(14-12-16)28-23(30)19-8-4-6-10-21(19)27(25(28)32)15-22(29)26-20-9-5-3-7-18(20)24(31)33-2/h3-14H,15H2,1-2H3,(H,26,29)
InChIKeyWYKCZVHFQBQRCQ-UHFFFAOYSA-N
XLogP2.89
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[3-(4-methylphenyl)-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

3-{3-[4-(2-Carbamoyl-phenyl)-piperazin-1-yl]-propylcarbamoyl}-4-(3,4-difluoro-phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 9985476
4-(3,4-Difluoro-phenyl)-3-{3-[4-(2-methoxycarbonyl-phenyl)-piperazin-1-yl]-propylcarbamoyl}-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 10627155
3-{3-[4-(2-Carbamoyl-phenyl)-piperazin-1-yl]-propylcarbamoyl}-6-methyl-2-oxo-4-(3,4,5-trifluoro-phenyl)-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 10722099
3-{3-[4-(2-Carbamoyl-phenyl)-piperazin-1-yl]-propylcarbamoyl}-4-(2,4-difluoro-phenyl)-6-ethyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 11802456
Methyl 2-({[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}amino)benzoate
CID 2211563
4-[2-(4-o-Tolyl-piperazin-1-yl)-acetylamino]-benzoic acid methyl ester
CID 605044
Methyl 2-[(4-cyclohexylpiperazine-1-carbothioyl)amino]benzoate
CID 3872378
4-[(1-{[(3-Methoxypropyl)carbamoyl]methyl}-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-YL)methyl]-N-[(4-methylphenyl)methyl]benzamide
CID 15989635
N-(4-benzoylphenyl)-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
CID 10052376
N-(4-acetylphenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
CID 10094962
N-(4-Benzoyl-phenyl)-2-[4-(2-oxo-4H-benzo[d][1,3]oxazin-1-yl)-piperidin-1-yl]-acetamide
CID 10096226
1-(3-Carbomethoxyphenyl)-3-benzyl-quinazoline-2,4-dione
CID 14442114

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-(4-methylphenyl)-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[3-(4-methylphenyl)-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate (CID 15989186) is methyl 2-[[2-[3-(4-methylphenyl)-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[3-(4-methylphenyl)-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[3-(4-methylphenyl)-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(C)cc2)c(=O)c2ccccc21.
What is the InChIKey of methyl 2-[[2-[3-(4-methylphenyl)-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate?
The InChIKey is WYKCZVHFQBQRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-16-11-13-17(14-12-16)28-23(30)19-8-4-6-10-21(19)27(25(28)32)15-22(29)26-20-9-5-3-7-18(20)24(31)33-2/h3-14H,15H2,1-2H3,(H,26,29).
What are the key properties of methyl 2-[[2-[3-(4-methylphenyl)-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate?
methyl 2-[[2-[3-(4-methylphenyl)-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate has a molecular weight of 443.46 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3-(4-methylphenyl)-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 15989186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).