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

C21H21N3O6 — CID 135543298

IUPAC[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCOc1ccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c(OC)c1
InChIInChI=1S/C21H21N3O6/c1-28-13-7-8-16(17(11-13)29-2)23-19(25)12-30-20(26)10-9-18-22-15-6-4-3-5-14(15)21(27)24-18/h3-8,11H,9-10,12H2,1-2H3,(H,23,25)(H,22,24,27)
InChIKeyFBKKXWNBALBKDC-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.05
Rot. Bonds8

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

[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135543298) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
PubChem CID135543298
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCOc1ccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c(OC)c1
InChIInChI=1S/C21H21N3O6/c1-28-13-7-8-16(17(11-13)29-2)23-19(25)12-30-20(26)10-9-18-22-15-6-4-3-5-14(15)21(27)24-18/h3-8,11H,9-10,12H2,1-2H3,(H,23,25)(H,22,24,27)
InChIKeyFBKKXWNBALBKDC-UHFFFAOYSA-N
XLogP2.05
TPSA119.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate with MolForge

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135782984
[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
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831902
[2-(3-acetylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831848
ethyl 3-[[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 135441544
[2-(3-bromoanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135510202
N-[(2,4-dimethoxyphenyl)methyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137303370
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135452342
(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-(4-methoxyphenyl)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135782954

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135543298) is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.
What is the SMILES notation for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The canonical SMILES for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is COc1ccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The InChIKey is FBKKXWNBALBKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-28-13-7-8-16(17(11-13)29-2)23-19(25)12-30-20(26)10-9-18-22-15-6-4-3-5-14(15)21(27)24-18/h3-8,11H,9-10,12H2,1-2H3,(H,23,25)(H,22,24,27).
What are the key properties of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 411.41 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135543298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).