4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoate

C26H19N2O4- — CID 24916938

IUPAC4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoate
SMILESCn1c(=O)n(Cc2ccc(C(=O)[O-])cc2)c(=O)c2cc(C#CCc3ccccc3)ccc21
InChIInChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)/p-1
InChIKeyFLTYDFYSVZBKOB-UHFFFAOYSA-M
MW423.45 g/mol
LogP1.71
Rot. Bonds4

About 4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoate

4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoate (PubChem CID 24916938) has the molecular formula C26H19N2O4- and a molecular weight of 423.45 g/mol. Its IUPAC name is 4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoate.

Molecular Properties

Compound Name4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoate
PubChem CID24916938
Molecular FormulaC26H19N2O4-
Molecular Weight423.45 g/mol
Exact Mass423.14
IUPAC Name4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoate
SMILESCn1c(=O)n(Cc2ccc(C(=O)[O-])cc2)c(=O)c2cc(C#CCc3ccccc3)ccc21
InChIInChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)/p-1
InChIKeyFLTYDFYSVZBKOB-UHFFFAOYSA-M
XLogP1.71
TPSA84.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoate with MolForge

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Related Compounds

4-((1-Methyl-2,4-dioxo-6-(3-phenylprop-1-YN-1-YL)-1,4-dihydroquinazolin-3(2H)-YL)methyl)benzoic acid
CID 10224181
1-(3-Carbomethoxyphenyl)-3-benzyl-quinazoline-2,4-dione
CID 14442114
4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 52932793
4-((2S,4R)-1-Acetyl-2-methyl-4-(phenylamino)-1,2,3,4-tetrahydroquinolin-6-yl)benzoic acid
CID 68184871
methyl 2-(2-(2,4-dioxo-3-(p-tolyl)-3,4-dihydroquinazolin-1(2H)-yl)acetamido)benzoate
CID 15989186
Methyl 2,4-dioxo-3-(6-oxo-6-(phenethylamino)hexyl)-1,2,3,4-tetrahydroquinazoline-7-carboxylate
CID 16033629
4-(3-Benzyl-4-oxo-1,2-dihydroquinazolin-2-yl)benzoic acid
CID 16339354
3-(3-Benzyl-2,4-dioxoquinazolin-1-yl)benzoic acid
CID 9951352
Methyl 3-(3-ethyl-2,4-dioxoquinazolin-1-yl)benzoate
CID 14801672
Methyl 4-[3-(3,4-dimethylphenyl)-4-oxo-1,2,3,4-tetrahydroquinazolin-2-yl]benzoate
CID 3117514
2-[4-[(3-Benzhydryl-2,4-dioxoquinazolin-1-yl)methyl]phenyl]acetic acid
CID 45272663
Methyl 2-[(6-methyl-1,2,3,4-tetrahydroquinolyl)carbonylamino]benzoate
CID 970092

Frequently Asked Questions

What is the IUPAC name of 4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoate?
The IUPAC name of 4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoate (CID 24916938) is 4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoate.
What is the SMILES notation for 4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoate?
The canonical SMILES for 4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoate is Cn1c(=O)n(Cc2ccc(C(=O)[O-])cc2)c(=O)c2cc(C#CCc3ccccc3)ccc21.
What is the InChIKey of 4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoate?
The InChIKey is FLTYDFYSVZBKOB-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)/p-1.
What are the key properties of 4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoate?
4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoate has a molecular weight of 423.45 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoate is sourced from PubChem (CID 24916938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).