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

C21H18N4O4 — CID 135562074

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESN#CCc1ccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C21H18N4O4/c22-12-11-14-5-7-15(8-6-14)23-19(26)13-29-20(27)10-9-18-24-17-4-2-1-3-16(17)21(28)25-18/h1-8H,9-11,13H2,(H,23,26)(H,24,25,28)
InChIKeyPDQFODQAIVWKDW-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.10
Rot. Bonds7

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

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135562074) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
PubChem CID135562074
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESN#CCc1ccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C21H18N4O4/c22-12-11-14-5-7-15(8-6-14)23-19(26)13-29-20(27)10-9-18-24-17-4-2-1-3-16(17)21(28)25-18/h1-8H,9-11,13H2,(H,23,26)(H,24,25,28)
InChIKeyPDQFODQAIVWKDW-UHFFFAOYSA-N
XLogP2.10
TPSA124.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2-anilino-2-oxoethyl) 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135782994
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135817011
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831915
[2-(3-bromoanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135510202
[2-(4-methoxyanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135782984
[2-(3-acetylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831848
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831616
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831902
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831892
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831890
N-(4-anilinophenyl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 137258775
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135797631

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135562074) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is N#CCc1ccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The InChIKey is PDQFODQAIVWKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c22-12-11-14-5-7-15(8-6-14)23-19(26)13-29-20(27)10-9-18-24-17-4-2-1-3-16(17)21(28)25-18/h1-8H,9-11,13H2,(H,23,26)(H,24,25,28).
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 390.40 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135562074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).