[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate

C16H15N5O6 — CID 55498610

IUPAC[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESCC(OC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1ncccn1
InChIInChI=1S/C16H15N5O6/c1-10(14(23)20-16-17-6-3-7-18-16)27-13(22)9-19-15(24)11-4-2-5-12(8-11)21(25)26/h2-8,10H,9H2,1H3,(H,19,24)(H,17,18,20,23)
InChIKeyFFJOVJAOXNQVDB-UHFFFAOYSA-N
MW373.33 g/mol
LogP0.69
Rot. Bonds7

About [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate

[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate (PubChem CID 55498610) has the molecular formula C16H15N5O6 and a molecular weight of 373.33 g/mol. Its IUPAC name is [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
PubChem CID55498610
Molecular FormulaC16H15N5O6
Molecular Weight373.33 g/mol
Exact Mass373.10
IUPAC Name[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESCC(OC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1ncccn1
InChIInChI=1S/C16H15N5O6/c1-10(14(23)20-16-17-6-3-7-18-16)27-13(22)9-19-15(24)11-4-2-5-12(8-11)21(25)26/h2-8,10H,9H2,1H3,(H,19,24)(H,17,18,20,23)
InChIKeyFFJOVJAOXNQVDB-UHFFFAOYSA-N
XLogP0.69
TPSA153.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269570
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 29155077
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7796553
[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269567
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269603
[(1R)-1-(4-fluorophenyl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843387
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64994183
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate
CID 46791458
1-(2,5-difluorophenyl)ethyl 2-[(3-nitrobenzoyl)amino]acetate
CID 55910145
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269586
2-(4-ethoxyphenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269466
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363919

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate?
The IUPAC name of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate (CID 55498610) is [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate is CC(OC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1ncccn1.
What is the InChIKey of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate?
The InChIKey is FFJOVJAOXNQVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O6/c1-10(14(23)20-16-17-6-3-7-18-16)27-13(22)9-19-15(24)11-4-2-5-12(8-11)21(25)26/h2-8,10H,9H2,1H3,(H,19,24)(H,17,18,20,23).
What are the key properties of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate?
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate has a molecular weight of 373.33 g/mol, XLogP of 0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 55498610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).