2-nitro-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]benzamide

C19H16N4O3 — CID 95906208

IUPAC2-nitro-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]benzamide
SMILESC[C@H](NC(=O)c1ccccc1[N+](=O)[O-])c1ccc(-c2cncnc2)cc1
InChIInChI=1S/C19H16N4O3/c1-13(22-19(24)17-4-2-3-5-18(17)23(25)26)14-6-8-15(9-7-14)16-10-20-12-21-11-16/h2-13H,1H3,(H,22,24)/t13-/m0/s1
InChIKeyCAGFXZUFIFPTMH-ZDUSSCGKSA-N
MW348.36 g/mol
LogP3.54
Rot. Bonds5

About 2-nitro-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]benzamide

2-nitro-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]benzamide (PubChem CID 95906208) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-nitro-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name2-nitro-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]benzamide
PubChem CID95906208
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name2-nitro-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]benzamide
SMILESC[C@H](NC(=O)c1ccccc1[N+](=O)[O-])c1ccc(-c2cncnc2)cc1
InChIInChI=1S/C19H16N4O3/c1-13(22-19(24)17-4-2-3-5-18(17)23(25)26)14-6-8-15(9-7-14)16-10-20-12-21-11-16/h2-13H,1H3,(H,22,24)/t13-/m0/s1
InChIKeyCAGFXZUFIFPTMH-ZDUSSCGKSA-N
XLogP3.54
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(1R)-1-(4-chlorophenyl)ethyl]-2-nitrobenzamide
CID 800221
N-[1-(4-methylsulfinylphenyl)ethyl]-2-nitrobenzamide
CID 71909440
N-[1-(3,4-dipropoxyphenyl)ethyl]-2-nitrobenzamide
CID 46657865
2-nitro-N-(1-phenylethylcarbamothioyl)benzamide
CID 3494931
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-2-nitrobenzamide
CID 19462806
2-nitro-N-(3-oxobutan-2-yl)benzamide
CID 64997071
N-(1-cyanoethyl)-2-nitrobenzamide
CID 55139517
2-fluoro-3-nitro-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 176877638
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 94843369
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 17329397
2-nitro-N-[4-(1-phenylethylamino)phenyl]benzamide
CID 55986151
N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide
CID 60535171

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]benzamide?
The IUPAC name of 2-nitro-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]benzamide (CID 95906208) is 2-nitro-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]benzamide.
What is the SMILES notation for 2-nitro-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]benzamide?
The canonical SMILES for 2-nitro-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]benzamide is C[C@H](NC(=O)c1ccccc1[N+](=O)[O-])c1ccc(-c2cncnc2)cc1.
What is the InChIKey of 2-nitro-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]benzamide?
The InChIKey is CAGFXZUFIFPTMH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H16N4O3/c1-13(22-19(24)17-4-2-3-5-18(17)23(25)26)14-6-8-15(9-7-14)16-10-20-12-21-11-16/h2-13H,1H3,(H,22,24)/t13-/m0/s1.
What are the key properties of 2-nitro-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]benzamide?
2-nitro-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]benzamide has a molecular weight of 348.36 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]benzamide is sourced from PubChem (CID 95906208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).