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

C20H16N4O4 — CID 135418821

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESN#Cc1ccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C20H16N4O4/c21-11-13-5-7-14(8-6-13)22-18(25)12-28-19(26)10-9-17-23-16-4-2-1-3-15(16)20(27)24-17/h1-8H,9-10,12H2,(H,22,25)(H,23,24,27)
InChIKeyFSJWJLCCNVWOOZ-UHFFFAOYSA-N
MW376.37 g/mol
LogP1.91
Rot. Bonds6

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

[2-(4-cyanoanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135418821) has the molecular formula C20H16N4O4 and a molecular weight of 376.37 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
PubChem CID135418821
Molecular FormulaC20H16N4O4
Molecular Weight376.37 g/mol
Exact Mass376.12
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESN#Cc1ccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C20H16N4O4/c21-11-13-5-7-14(8-6-13)22-18(25)12-28-19(26)10-9-17-23-16-4-2-1-3-15(16)20(27)24-17/h1-8H,9-10,12H2,(H,22,25)(H,23,24,27)
InChIKeyFSJWJLCCNVWOOZ-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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Related Compounds

1-((3-(Trifluoromethyl)phenyl)carbamoyl)ethyl 3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoate
CID 135515801
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135443851
[2-(4-tert-butylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135444940
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135447035
[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135449839
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135500583
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135519925
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135498677
(2-anilino-2-oxoethyl) 3-(4-oxo-1H-quinazolin-2-yl)propanoate
CID 135811370
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135545638
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135510173
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate
CID 2483422

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135418821) is [2-(4-cyanoanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is N#Cc1ccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The InChIKey is FSJWJLCCNVWOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4/c21-11-13-5-7-14(8-6-13)22-18(25)12-28-19(26)10-9-17-23-16-4-2-1-3-15(16)20(27)24-17/h1-8H,9-10,12H2,(H,22,25)(H,23,24,27).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
[2-(4-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-(4-cyanoanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135418821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).