ethyl 2-[[1-oxo-3-phenyl-1-(3-pyrimidin-5-ylanilino)propan-2-yl]amino]acetate;hydrochloride

C23H25ClN4O3 — CID 67497534

IUPACethyl 2-[[1-oxo-3-phenyl-1-(3-pyrimidin-5-ylanilino)propan-2-yl]amino]acetate;hydrochloride
SMILESCCOC(=O)CNC(Cc1ccccc1)C(=O)Nc1cccc(-c2cncnc2)c1.Cl
InChIInChI=1S/C23H24N4O3.ClH/c1-2-30-22(28)15-26-21(11-17-7-4-3-5-8-17)23(29)27-20-10-6-9-18(12-20)19-13-24-16-25-14-19;/h3-10,12-14,16,21,26H,2,11,15H2,1H3,(H,27,29);1H
InChIKeyXGKRHZFEVGFEDG-UHFFFAOYSA-N
MW440.93 g/mol
LogP3.27
Rot. Bonds9

About ethyl 2-[[1-oxo-3-phenyl-1-(3-pyrimidin-5-ylanilino)propan-2-yl]amino]acetate;hydrochloride

ethyl 2-[[1-oxo-3-phenyl-1-(3-pyrimidin-5-ylanilino)propan-2-yl]amino]acetate;hydrochloride (PubChem CID 67497534) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is ethyl 2-[[1-oxo-3-phenyl-1-(3-pyrimidin-5-ylanilino)propan-2-yl]amino]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[[1-oxo-3-phenyl-1-(3-pyrimidin-5-ylanilino)propan-2-yl]amino]acetate;hydrochloride
PubChem CID67497534
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC Nameethyl 2-[[1-oxo-3-phenyl-1-(3-pyrimidin-5-ylanilino)propan-2-yl]amino]acetate;hydrochloride
SMILESCCOC(=O)CNC(Cc1ccccc1)C(=O)Nc1cccc(-c2cncnc2)c1.Cl
InChIInChI=1S/C23H24N4O3.ClH/c1-2-30-22(28)15-26-21(11-17-7-4-3-5-8-17)23(29)27-20-10-6-9-18(12-20)19-13-24-16-25-14-19;/h3-10,12-14,16,21,26H,2,11,15H2,1H3,(H,27,29);1H
InChIKeyXGKRHZFEVGFEDG-UHFFFAOYSA-N
XLogP3.27
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[1-oxo-3-phenyl-1-(3-pyrimidin-5-ylanilino)propan-2-yl]amino]acetate;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[[3-(4-fluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]amino]acetate
CID 67496892
ethyl 2-[[(2S)-1-[[3-(2-chloro-4-pyridinyl)-1-ethylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride
CID 87422360
ethyl 2-[[(2S)-1-[[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride
CID 67496192
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate
CID 71490875
2-(methylamino)-N-[3-(1,3-oxazol-5-yl)phenyl]-3-phenylpropanamide
CID 123157870
methyl 2-[[1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride
CID 118105411
1-amino-3-(3-pyrimidin-5-ylphenyl)urea
CID 142783216
ethyl 2-[[(2S)-3-(3,4-difluorophenyl)-1-[(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetate;dihydrochloride
CID 67497484
benzyl N-[(2S)-1-(3-acetylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 7613158
ethyl 2-[2-[(2R)-2-[(2-butan-2-yloxy-2-oxoethyl)amino]-3-phenylpropanoyl]hydrazinyl]-2-oxoacetate
CID 150000554
ethyl 4-anilino-3-methyl-4-oxobutanoate
CID 10633516
2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 43890898

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-oxo-3-phenyl-1-(3-pyrimidin-5-ylanilino)propan-2-yl]amino]acetate;hydrochloride?
The IUPAC name of ethyl 2-[[1-oxo-3-phenyl-1-(3-pyrimidin-5-ylanilino)propan-2-yl]amino]acetate;hydrochloride (CID 67497534) is ethyl 2-[[1-oxo-3-phenyl-1-(3-pyrimidin-5-ylanilino)propan-2-yl]amino]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[[1-oxo-3-phenyl-1-(3-pyrimidin-5-ylanilino)propan-2-yl]amino]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[[1-oxo-3-phenyl-1-(3-pyrimidin-5-ylanilino)propan-2-yl]amino]acetate;hydrochloride is CCOC(=O)CNC(Cc1ccccc1)C(=O)Nc1cccc(-c2cncnc2)c1.Cl.
What is the InChIKey of ethyl 2-[[1-oxo-3-phenyl-1-(3-pyrimidin-5-ylanilino)propan-2-yl]amino]acetate;hydrochloride?
The InChIKey is XGKRHZFEVGFEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3.ClH/c1-2-30-22(28)15-26-21(11-17-7-4-3-5-8-17)23(29)27-20-10-6-9-18(12-20)19-13-24-16-25-14-19;/h3-10,12-14,16,21,26H,2,11,15H2,1H3,(H,27,29);1H.
What are the key properties of ethyl 2-[[1-oxo-3-phenyl-1-(3-pyrimidin-5-ylanilino)propan-2-yl]amino]acetate;hydrochloride?
ethyl 2-[[1-oxo-3-phenyl-1-(3-pyrimidin-5-ylanilino)propan-2-yl]amino]acetate;hydrochloride has a molecular weight of 440.93 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-oxo-3-phenyl-1-(3-pyrimidin-5-ylanilino)propan-2-yl]amino]acetate;hydrochloride is sourced from PubChem (CID 67497534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).