4-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one

C18H21N6O2+ — CID 8541913

IUPAC4-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)C[NH+]2CCN(c3ncccn3)CC2)c2ccccc2N1
InChIInChI=1S/C18H20N6O2/c25-16-12-24(15-5-2-1-4-14(15)21-16)17(26)13-22-8-10-23(11-9-22)18-19-6-3-7-20-18/h1-7H,8-13H2,(H,21,25)/p+1
InChIKeyCLMBHVIOXIKQEO-UHFFFAOYSA-O
MW353.41 g/mol
LogP-0.83
Rot. Bonds3

About 4-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one

4-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 8541913) has the molecular formula C18H21N6O2+ and a molecular weight of 353.41 g/mol. Its IUPAC name is 4-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID8541913
Molecular FormulaC18H21N6O2+
Molecular Weight353.41 g/mol
Exact Mass353.17
IUPAC Name4-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)C[NH+]2CCN(c3ncccn3)CC2)c2ccccc2N1
InChIInChI=1S/C18H20N6O2/c25-16-12-24(15-5-2-1-4-14(15)21-16)17(26)13-22-8-10-23(11-9-22)18-19-6-3-7-20-18/h1-7H,8-13H2,(H,21,25)/p+1
InChIKeyCLMBHVIOXIKQEO-UHFFFAOYSA-O
XLogP-0.83
TPSA82.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one (CID 8541913) is 4-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one is O=C1CN(C(=O)C[NH+]2CCN(c3ncccn3)CC2)c2ccccc2N1.
What is the InChIKey of 4-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is CLMBHVIOXIKQEO-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N6O2/c25-16-12-24(15-5-2-1-4-14(15)21-16)17(26)13-22-8-10-23(11-9-22)18-19-6-3-7-20-18/h1-7H,8-13H2,(H,21,25)/p+1.
What are the key properties of 4-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 353.41 g/mol, XLogP of -0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 8541913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).