[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(pyrimidin-2-ylamino)propanoate

C23H24N4O3 — CID 55701259

IUPAC[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(pyrimidin-2-ylamino)propanoate
SMILESCc1ccc(C)c(NC(=O)C(OC(=O)CCNc2ncccn2)c2ccccc2)c1
InChIInChI=1S/C23H24N4O3/c1-16-9-10-17(2)19(15-16)27-22(29)21(18-7-4-3-5-8-18)30-20(28)11-14-26-23-24-12-6-13-25-23/h3-10,12-13,15,21H,11,14H2,1-2H3,(H,27,29)(H,24,25,26)
InChIKeyVSMFTJVTZRRTGY-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.82
Rot. Bonds8

About [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(pyrimidin-2-ylamino)propanoate

[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(pyrimidin-2-ylamino)propanoate (PubChem CID 55701259) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(pyrimidin-2-ylamino)propanoate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(pyrimidin-2-ylamino)propanoate
PubChem CID55701259
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(pyrimidin-2-ylamino)propanoate
SMILESCc1ccc(C)c(NC(=O)C(OC(=O)CCNc2ncccn2)c2ccccc2)c1
InChIInChI=1S/C23H24N4O3/c1-16-9-10-17(2)19(15-16)27-22(29)21(18-7-4-3-5-8-18)30-20(28)11-14-26-23-24-12-6-13-25-23/h3-10,12-13,15,21H,11,14H2,1-2H3,(H,27,29)(H,24,25,26)
InChIKeyVSMFTJVTZRRTGY-UHFFFAOYSA-N
XLogP3.82
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
CID 7847973
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734357
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 3-(pyrimidin-2-ylamino)propanoate
CID 55702175
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2-methylphenoxy)propanoate
CID 7841684
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(2-methylphenoxy)acetate
CID 7767655
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(2,6-dichlorophenyl)acetate
CID 2390740
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 43063477
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 46822336
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate
CID 7778947
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537758
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-3-carboxylate
CID 46648968
[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 3,3-dimethylbutanoate
CID 7950653

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(pyrimidin-2-ylamino)propanoate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(pyrimidin-2-ylamino)propanoate (CID 55701259) is [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(pyrimidin-2-ylamino)propanoate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(pyrimidin-2-ylamino)propanoate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(pyrimidin-2-ylamino)propanoate is Cc1ccc(C)c(NC(=O)C(OC(=O)CCNc2ncccn2)c2ccccc2)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(pyrimidin-2-ylamino)propanoate?
The InChIKey is VSMFTJVTZRRTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-16-9-10-17(2)19(15-16)27-22(29)21(18-7-4-3-5-8-18)30-20(28)11-14-26-23-24-12-6-13-25-23/h3-10,12-13,15,21H,11,14H2,1-2H3,(H,27,29)(H,24,25,26).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(pyrimidin-2-ylamino)propanoate?
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(pyrimidin-2-ylamino)propanoate has a molecular weight of 404.47 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(pyrimidin-2-ylamino)propanoate is sourced from PubChem (CID 55701259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).