2-(2-nitroimidazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C13H15N7O3 — CID 122195191

IUPAC2-(2-nitroimidazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(Cn1ccnc1[N+](=O)[O-])N1CCN(c2ncccn2)CC1
InChIInChI=1S/C13H15N7O3/c21-11(10-19-5-4-16-13(19)20(22)23)17-6-8-18(9-7-17)12-14-2-1-3-15-12/h1-5H,6-10H2
InChIKeySVRRSHIMBSPADA-UHFFFAOYSA-N
MW317.31 g/mol
LogP-0.07
Rot. Bonds4

About 2-(2-nitroimidazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-(2-nitroimidazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 122195191) has the molecular formula C13H15N7O3 and a molecular weight of 317.31 g/mol. Its IUPAC name is 2-(2-nitroimidazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-nitroimidazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID122195191
Molecular FormulaC13H15N7O3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Name2-(2-nitroimidazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(Cn1ccnc1[N+](=O)[O-])N1CCN(c2ncccn2)CC1
InChIInChI=1S/C13H15N7O3/c21-11(10-19-5-4-16-13(19)20(22)23)17-6-8-18(9-7-17)12-14-2-1-3-15-12/h1-5H,6-10H2
InChIKeySVRRSHIMBSPADA-UHFFFAOYSA-N
XLogP-0.07
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-nitroimidazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(2-nitroimidazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 122195191) is 2-(2-nitroimidazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(2-nitroimidazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(2-nitroimidazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is O=C(Cn1ccnc1[N+](=O)[O-])N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-(2-nitroimidazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is SVRRSHIMBSPADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7O3/c21-11(10-19-5-4-16-13(19)20(22)23)17-6-8-18(9-7-17)12-14-2-1-3-15-12/h1-5H,6-10H2.
What are the key properties of 2-(2-nitroimidazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-(2-nitroimidazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 317.31 g/mol, XLogP of -0.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitroimidazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 122195191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).