[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

C20H16N4O4 — CID 135449839

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESN#Cc1cccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c1
InChIInChI=1S/C20H16N4O4/c21-11-13-4-3-5-14(10-13)22-18(25)12-28-19(26)9-8-17-23-16-7-2-1-6-15(16)20(27)24-17/h1-7,10H,8-9,12H2,(H,22,25)(H,23,24,27)
InChIKeyXVMIUCITFQWMEJ-UHFFFAOYSA-N
MW376.37 g/mol
LogP1.91
Rot. Bonds6

About [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135449839) has the molecular formula C20H16N4O4 and a molecular weight of 376.37 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
PubChem CID135449839
Molecular FormulaC20H16N4O4
Molecular Weight376.37 g/mol
Exact Mass376.12
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESN#Cc1cccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c1
InChIInChI=1S/C20H16N4O4/c21-11-13-4-3-5-14(10-13)22-18(25)12-28-19(26)9-8-17-23-16-7-2-1-6-15(16)20(27)24-17/h1-7,10H,8-9,12H2,(H,22,25)(H,23,24,27)
InChIKeyXVMIUCITFQWMEJ-UHFFFAOYSA-N
XLogP1.91
TPSA124.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135449839) is [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is N#Cc1cccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The InChIKey is XVMIUCITFQWMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4/c21-11-13-4-3-5-14(10-13)22-18(25)12-28-19(26)9-8-17-23-16-7-2-1-6-15(16)20(27)24-17/h1-7,10H,8-9,12H2,(H,22,25)(H,23,24,27).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 376.37 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135449839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).