diethyl 2-acetamido-2-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]propanedioate

C19H23N3O6 — CID 135697507

IUPACdiethyl 2-acetamido-2-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]propanedioate
SMILESCCOC(=O)C(CCc1nc2ccccc2c(=O)[nH]1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C19H23N3O6/c1-4-27-17(25)19(22-12(3)23,18(26)28-5-2)11-10-15-20-14-9-7-6-8-13(14)16(24)21-15/h6-9H,4-5,10-11H2,1-3H3,(H,22,23)(H,20,21,24)
InChIKeyYGRBZSYWPVZNOJ-UHFFFAOYSA-N
MW389.41 g/mol
LogP0.86
Rot. Bonds8

About diethyl 2-acetamido-2-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]propanedioate

diethyl 2-acetamido-2-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]propanedioate (PubChem CID 135697507) has the molecular formula C19H23N3O6 and a molecular weight of 389.41 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]propanedioate
PubChem CID135697507
Molecular FormulaC19H23N3O6
Molecular Weight389.41 g/mol
Exact Mass389.16
IUPAC Namediethyl 2-acetamido-2-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]propanedioate
SMILESCCOC(=O)C(CCc1nc2ccccc2c(=O)[nH]1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C19H23N3O6/c1-4-27-17(25)19(22-12(3)23,18(26)28-5-2)11-10-15-20-14-9-7-6-8-13(14)16(24)21-15/h6-9H,4-5,10-11H2,1-3H3,(H,22,23)(H,20,21,24)
InChIKeyYGRBZSYWPVZNOJ-UHFFFAOYSA-N
XLogP0.86
TPSA127.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylbutan-2-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135522437
ethyl 5-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135890805
(2,6-dimethylphenyl) 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135809791
N-(1-hydroxy-3-methylpentan-2-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 137097401
ethyl 1-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 135612943
2-(3,3-dimethyl-2-oxobutyl)-3H-quinazolin-4-one
CID 139894083
2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-methylpropanoic acid
CID 135991285
N-methyl-2-methylsulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135951735
(4-oxo-3H-quinazolin-2-yl)methyl 4-(2-acetamidoethyl)benzoate
CID 135665444
N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137137335
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-(2-phenylethyl)propanamide
CID 135527538
N-(1-aminopropan-2-yl)-N-methyl-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137122484

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]propanedioate (CID 135697507) is diethyl 2-acetamido-2-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]propanedioate is CCOC(=O)C(CCc1nc2ccccc2c(=O)[nH]1)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]propanedioate?
The InChIKey is YGRBZSYWPVZNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6/c1-4-27-17(25)19(22-12(3)23,18(26)28-5-2)11-10-15-20-14-9-7-6-8-13(14)16(24)21-15/h6-9H,4-5,10-11H2,1-3H3,(H,22,23)(H,20,21,24).
What are the key properties of diethyl 2-acetamido-2-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]propanedioate?
diethyl 2-acetamido-2-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]propanedioate has a molecular weight of 389.41 g/mol, XLogP of 0.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]propanedioate is sourced from PubChem (CID 135697507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).