(2,6-dimethylphenyl) 3-(4-oxo-3H-quinazolin-2-yl)propanoate

C19H18N2O3 — CID 135809791

IUPAC(2,6-dimethylphenyl) 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCc1cccc(C)c1OC(=O)CCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H18N2O3/c1-12-6-5-7-13(2)18(12)24-17(22)11-10-16-20-15-9-4-3-8-14(15)19(23)21-16/h3-9H,10-11H2,1-2H3,(H,20,21,23)
InChIKeyQZTOSUHKKWYDHM-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.08
Rot. Bonds4

About (2,6-dimethylphenyl) 3-(4-oxo-3H-quinazolin-2-yl)propanoate

(2,6-dimethylphenyl) 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135809791) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 3-(4-oxo-3H-quinazolin-2-yl)propanoate
PubChem CID135809791
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name(2,6-dimethylphenyl) 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCc1cccc(C)c1OC(=O)CCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H18N2O3/c1-12-6-5-7-13(2)18(12)24-17(22)11-10-16-20-15-9-4-3-8-14(15)19(23)21-16/h3-9H,10-11H2,1-2H3,(H,20,21,23)
InChIKeyQZTOSUHKKWYDHM-UHFFFAOYSA-N
XLogP3.08
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135848488
(4-tert-butyl-2-methylphenyl) 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 137281056
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831766
(2-methyl-1,3-thiazol-4-yl)methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831748
1,3-benzodioxol-5-yl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135809794
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831902
[2-(N-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135478532
[4-(2-oxopyrrolidin-1-yl)phenyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 137306620
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135739533
3-(5-methyl-4-oxo-3H-quinazolin-2-yl)propanoic acid
CID 137289722
[(1S)-2-oxo-1,2-diphenylethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831579
(4-oxo-3H-quinazolin-2-yl)methyl 2,3-dimethylbenzoate
CID 135473691

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The IUPAC name of (2,6-dimethylphenyl) 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135809791) is (2,6-dimethylphenyl) 3-(4-oxo-3H-quinazolin-2-yl)propanoate.
What is the SMILES notation for (2,6-dimethylphenyl) 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The canonical SMILES for (2,6-dimethylphenyl) 3-(4-oxo-3H-quinazolin-2-yl)propanoate is Cc1cccc(C)c1OC(=O)CCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of (2,6-dimethylphenyl) 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The InChIKey is QZTOSUHKKWYDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-12-6-5-7-13(2)18(12)24-17(22)11-10-16-20-15-9-4-3-8-14(15)19(23)21-16/h3-9H,10-11H2,1-2H3,(H,20,21,23).
What are the key properties of (2,6-dimethylphenyl) 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
(2,6-dimethylphenyl) 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 322.36 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135809791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).