1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone

C18H24N5O2+ — CID 8541900

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)C[NH+]2CCN(c3ncccn3)CC2)c1C
InChIInChI=1S/C18H23N5O2/c1-12-16(14(3)24)13(2)21-17(12)15(25)11-22-7-9-23(10-8-22)18-19-5-4-6-20-18/h4-6,21H,7-11H2,1-3H3/p+1
InChIKeyMAYXTGGGCHNTDD-UHFFFAOYSA-O
MW342.42 g/mol
LogP0.21
Rot. Bonds5

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone (PubChem CID 8541900) has the molecular formula C18H24N5O2+ and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
PubChem CID8541900
Molecular FormulaC18H24N5O2+
Molecular Weight342.42 g/mol
Exact Mass342.19
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)C[NH+]2CCN(c3ncccn3)CC2)c1C
InChIInChI=1S/C18H23N5O2/c1-12-16(14(3)24)13(2)21-17(12)15(25)11-22-7-9-23(10-8-22)18-19-5-4-6-20-18/h4-6,21H,7-11H2,1-3H3/p+1
InChIKeyMAYXTGGGCHNTDD-UHFFFAOYSA-O
XLogP0.21
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8742646
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone
CID 9256969
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone
CID 8904634
methyl 5-[2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8592234
N-(4-acetylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 7436916
4-acetyl-3-ethyl-5-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 55931420
trifluoro-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]boranuide
CID 169034757
N-methyl-N-[(4-methylphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8542339
N-(3,4-dimethylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8542754
ethyl 5-[2-(azepan-1-ium-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 6988712
1-(1-methyl-2-phenylindol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
CID 8541928
N-(3-chloro-2-methylphenyl)-2-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide
CID 9035450

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone (CID 8541900) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone is CC(=O)c1c(C)[nH]c(C(=O)C[NH+]2CCN(c3ncccn3)CC2)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone?
The InChIKey is MAYXTGGGCHNTDD-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23N5O2/c1-12-16(14(3)24)13(2)21-17(12)15(25)11-22-7-9-23(10-8-22)18-19-5-4-6-20-18/h4-6,21H,7-11H2,1-3H3/p+1.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone has a molecular weight of 342.42 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone is sourced from PubChem (CID 8541900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).