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

C16H17ClN4O3 — CID 55999257

IUPAC[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
SMILESCC(OC(=O)CCNc1ncccn1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C16H17ClN4O3/c1-11(15(23)21-13-6-3-2-5-12(13)17)24-14(22)7-10-20-16-18-8-4-9-19-16/h2-6,8-9,11H,7,10H2,1H3,(H,21,23)(H,18,19,20)
InChIKeyJHBNQEOKMANGOR-UHFFFAOYSA-N
MW348.79 g/mol
LogP2.50
Rot. Bonds7

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

[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate (PubChem CID 55999257) has the molecular formula C16H17ClN4O3 and a molecular weight of 348.79 g/mol. Its IUPAC name is [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate.

Molecular Properties

Compound Name[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
PubChem CID55999257
Molecular FormulaC16H17ClN4O3
Molecular Weight348.79 g/mol
Exact Mass348.10
IUPAC Name[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
SMILESCC(OC(=O)CCNc1ncccn1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C16H17ClN4O3/c1-11(15(23)21-13-6-3-2-5-12(13)17)24-14(22)7-10-20-16-18-8-4-9-19-16/h2-6,8-9,11H,7,10H2,1H3,(H,21,23)(H,18,19,20)
InChIKeyJHBNQEOKMANGOR-UHFFFAOYSA-N
XLogP2.50
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 7729394
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
CID 55701334
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
CID 55998590
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 55417653
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
CID 55701436
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate
CID 2435272
[1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 46618622
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 46620180
[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
CID 55999930
[2-(2,3-dichloroanilino)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate
CID 55701724
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 55422486
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 46617014

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate?
The IUPAC name of [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate (CID 55999257) is [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate.
What is the SMILES notation for [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate?
The canonical SMILES for [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate is CC(OC(=O)CCNc1ncccn1)C(=O)Nc1ccccc1Cl.
What is the InChIKey of [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate?
The InChIKey is JHBNQEOKMANGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O3/c1-11(15(23)21-13-6-3-2-5-12(13)17)24-14(22)7-10-20-16-18-8-4-9-19-16/h2-6,8-9,11H,7,10H2,1H3,(H,21,23)(H,18,19,20).
What are the key properties of [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate?
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate has a molecular weight of 348.79 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate is sourced from PubChem (CID 55999257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).