1-[4-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]phenyl]ethanone

C16H18N6O3 — CID 2960342

IUPAC1-[4-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(c3ncnc(N)c3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C16H18N6O3/c1-11(23)12-2-4-13(5-3-12)20-6-8-21(9-7-20)16-14(22(24)25)15(17)18-10-19-16/h2-5,10H,6-9H2,1H3,(H2,17,18,19)
InChIKeyHAXTWDFBHWZASM-UHFFFAOYSA-N
MW342.36 g/mol
LogP1.50
Rot. Bonds4

About 1-[4-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]phenyl]ethanone

1-[4-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]phenyl]ethanone (PubChem CID 2960342) has the molecular formula C16H18N6O3 and a molecular weight of 342.36 g/mol. Its IUPAC name is 1-[4-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]phenyl]ethanone
PubChem CID2960342
Molecular FormulaC16H18N6O3
Molecular Weight342.36 g/mol
Exact Mass342.14
IUPAC Name1-[4-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(c3ncnc(N)c3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C16H18N6O3/c1-11(23)12-2-4-13(5-3-12)20-6-8-21(9-7-20)16-14(22(24)25)15(17)18-10-19-16/h2-5,10H,6-9H2,1H3,(H2,17,18,19)
InChIKeyHAXTWDFBHWZASM-UHFFFAOYSA-N
XLogP1.50
TPSA118.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
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

6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 2959623
1-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone
CID 9112318
6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine
CID 7067035
1-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-2-ol
CID 80823756
5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine
CID 23490429
1-[4-(6-amino-5-nitropyrimidin-4-yl)oxyphenyl]ethanone
CID 3611764
1-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]ethanone
CID 4061492
1-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22538510
N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22535126
4,6-bis(4-methylpiperazin-1-yl)-5-nitropyrimidine
CID 7584049
6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine
CID 7067023
5-nitro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine
CID 66857392

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]phenyl]ethanone (CID 2960342) is 1-[4-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(c3ncnc(N)c3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 1-[4-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is HAXTWDFBHWZASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3/c1-11(23)12-2-4-13(5-3-12)20-6-8-21(9-7-20)16-14(22(24)25)15(17)18-10-19-16/h2-5,10H,6-9H2,1H3,(H2,17,18,19).
What are the key properties of 1-[4-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]phenyl]ethanone?
1-[4-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 342.36 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 2960342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).