[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate

C16H16ClN3O3 — CID 55998590

IUPAC[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
SMILESCC(OC(=O)CCNc1ncccn1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3O3/c1-11(15(22)12-3-5-13(17)6-4-12)23-14(21)7-10-20-16-18-8-2-9-19-16/h2-6,8-9,11H,7,10H2,1H3,(H,18,19,20)
InChIKeyVEBJEUJDDQAUOK-UHFFFAOYSA-N
MW333.78 g/mol
LogP2.75
Rot. Bonds7

About [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate

[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate (PubChem CID 55998590) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
PubChem CID55998590
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
SMILESCC(OC(=O)CCNc1ncccn1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3O3/c1-11(15(22)12-3-5-13(17)6-4-12)23-14(21)7-10-20-16-18-8-2-9-19-16/h2-6,8-9,11H,7,10H2,1H3,(H,18,19,20)
InChIKeyVEBJEUJDDQAUOK-UHFFFAOYSA-N
XLogP2.75
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 8522923
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
CID 55999257
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
CID 55701235
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7889617
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
CID 55701334
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 42899370
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate
CID 7878798
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
CID 55368045
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
CID 55701436
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-[[4-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate
CID 40736197
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate
CID 8521447
tert-butyl 3-(pyrimidin-2-ylamino)propanoate
CID 141113338

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate?
The IUPAC name of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate (CID 55998590) is [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate.
What is the SMILES notation for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate?
The canonical SMILES for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate is CC(OC(=O)CCNc1ncccn1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate?
The InChIKey is VEBJEUJDDQAUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-11(15(22)12-3-5-13(17)6-4-12)23-14(21)7-10-20-16-18-8-2-9-19-16/h2-6,8-9,11H,7,10H2,1H3,(H,18,19,20).
What are the key properties of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate?
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate has a molecular weight of 333.78 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate is sourced from PubChem (CID 55998590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).