1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone

C19H27N7O+2 — CID 8595538

IUPAC1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
SMILESO=C(C[NH+]1CCN(c2ncccn2)CC1)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C19H25N7O/c27-18(25-14-12-24(13-15-25)17-4-1-2-5-20-17)16-23-8-10-26(11-9-23)19-21-6-3-7-22-19/h1-7H,8-16H2/p+2
InChIKeyGEBYSBYRGVNEST-UHFFFAOYSA-P
MW369.47 g/mol
LogP-1.66
Rot. Bonds4

About 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone

1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone (PubChem CID 8595538) has the molecular formula C19H27N7O+2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
PubChem CID8595538
Molecular FormulaC19H27N7O+2
Molecular Weight369.47 g/mol
Exact Mass369.23
IUPAC Name1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
SMILESO=C(C[NH+]1CCN(c2ncccn2)CC1)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C19H25N7O/c27-18(25-14-12-24(13-15-25)17-4-1-2-5-20-17)16-23-8-10-26(11-9-23)19-21-6-3-7-22-19/h1-7H,8-16H2/p+2
InChIKeyGEBYSBYRGVNEST-UHFFFAOYSA-P
XLogP-1.66
TPSA71.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 5-1.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone with MolForge

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Related Compounds

1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
CID 8542830
(3S)-1-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]piperidine-3-carboxamide
CID 8616170
(3R)-1-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]piperidin-1-ium-3-carboxamide
CID 8545528
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione
CID 7324529
4-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 8541913
N-(5-methyl-1,3-thiazol-2-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 7223874
2-(2-iodophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 38880193
N-(3,5-dichloro-2-pyridinyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8538799
N-[(4-methylphenyl)methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 2114114
N-(tert-butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 2112858
N'-[2-(4-chlorophenoxy)acetyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetohydrazide
CID 8548671
N-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethyl]acetamide
CID 8616442

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone?
The IUPAC name of 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone (CID 8595538) is 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone is O=C(C[NH+]1CCN(c2ncccn2)CC1)N1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone?
The InChIKey is GEBYSBYRGVNEST-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H25N7O/c27-18(25-14-12-24(13-15-25)17-4-1-2-5-20-17)16-23-8-10-26(11-9-23)19-21-6-3-7-22-19/h1-7H,8-16H2/p+2.
What are the key properties of 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone?
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone has a molecular weight of 369.47 g/mol, XLogP of -1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone is sourced from PubChem (CID 8595538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).