[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate

C20H16N4O4 — CID 7995179

IUPAC[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
SMILESC[C@H](OC(=O)Cn1cnc2ccccc2c1=O)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C20H16N4O4/c1-13(19(26)23-16-8-4-2-6-14(16)10-21)28-18(25)11-24-12-22-17-9-5-3-7-15(17)20(24)27/h2-9,12-13H,11H2,1H3,(H,23,26)/t13-/m0/s1
InChIKeyHZYZIENFRHHHAU-ZDUSSCGKSA-N
MW376.37 g/mol
LogP1.84
Rot. Bonds5

About [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate (PubChem CID 7995179) has the molecular formula C20H16N4O4 and a molecular weight of 376.37 g/mol. Its IUPAC name is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
PubChem CID7995179
Molecular FormulaC20H16N4O4
Molecular Weight376.37 g/mol
Exact Mass376.12
IUPAC Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
SMILESC[C@H](OC(=O)Cn1cnc2ccccc2c1=O)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C20H16N4O4/c1-13(19(26)23-16-8-4-2-6-14(16)10-21)28-18(25)11-24-12-22-17-9-5-3-7-15(17)20(24)27/h2-9,12-13H,11H2,1H3,(H,23,26)/t13-/m0/s1
InChIKeyHZYZIENFRHHHAU-ZDUSSCGKSA-N
XLogP1.84
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-anilino-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995099
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995194
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7994832
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 55321089
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995034
[1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 18269553
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate
CID 7851291
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675303
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003574
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793583
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793584
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995147

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate?
The IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate (CID 7995179) is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate.
What is the SMILES notation for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate?
The canonical SMILES for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate is C[C@H](OC(=O)Cn1cnc2ccccc2c1=O)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate?
The InChIKey is HZYZIENFRHHHAU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H16N4O4/c1-13(19(26)23-16-8-4-2-6-14(16)10-21)28-18(25)11-24-12-22-17-9-5-3-7-15(17)20(24)27/h2-9,12-13H,11H2,1H3,(H,23,26)/t13-/m0/s1.
What are the key properties of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate?
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate has a molecular weight of 376.37 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate is sourced from PubChem (CID 7995179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).