N-(3-nitrophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide

C16H18N6O3 — CID 8542989

IUPACN-(3-nitrophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
SMILESO=C(CN1CCN(c2ncccn2)CC1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N6O3/c23-15(19-13-3-1-4-14(11-13)22(24)25)12-20-7-9-21(10-8-20)16-17-5-2-6-18-16/h1-6,11H,7-10,12H2,(H,19,23)
InChIKeyQHRZBWCJKRKFER-UHFFFAOYSA-N
MW342.36 g/mol
LogP1.15
Rot. Bonds5

About N-(3-nitrophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide

N-(3-nitrophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide (PubChem CID 8542989) has the molecular formula C16H18N6O3 and a molecular weight of 342.36 g/mol. Its IUPAC name is N-(3-nitrophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
PubChem CID8542989
Molecular FormulaC16H18N6O3
Molecular Weight342.36 g/mol
Exact Mass342.14
IUPAC NameN-(3-nitrophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
SMILESO=C(CN1CCN(c2ncccn2)CC1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N6O3/c23-15(19-13-3-1-4-14(11-13)22(24)25)12-20-7-9-21(10-8-20)16-17-5-2-6-18-16/h1-6,11H,7-10,12H2,(H,19,23)
InChIKeyQHRZBWCJKRKFER-UHFFFAOYSA-N
XLogP1.15
TPSA104.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[4-[2-(3-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-nitrophenyl)acetamide;hydrochloride
CID 175654144
2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 10406576
N-(3-nitrophenyl)-2-piperidin-1-ylacetamide
CID 687323
2-[4-(2-methylphenyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 8726302
N-(3-nitrophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 19654886
N-(3-nitrophenyl)-2-(4-pyridin-2-yloxypiperidin-1-yl)acetamide
CID 44781283
2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 11840150
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 8591338
N-(3-nitrophenyl)-2-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]acetamide
CID 90560781
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide
CID 16608517
N-(3,4-difluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8542787
2-(1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide
CID 62837178

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
The IUPAC name of N-(3-nitrophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide (CID 8542989) is N-(3-nitrophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-(3-nitrophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
The canonical SMILES for N-(3-nitrophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide is O=C(CN1CCN(c2ncccn2)CC1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-nitrophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
The InChIKey is QHRZBWCJKRKFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3/c23-15(19-13-3-1-4-14(11-13)22(24)25)12-20-7-9-21(10-8-20)16-17-5-2-6-18-16/h1-6,11H,7-10,12H2,(H,19,23).
What are the key properties of N-(3-nitrophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
N-(3-nitrophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide has a molecular weight of 342.36 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide is sourced from PubChem (CID 8542989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).