1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]cinnolin-4-one

C17H19N6O+ — CID 9232372

IUPAC1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]cinnolin-4-one
SMILESO=c1cnn(C[NH+]2CCN(c3ncccn3)CC2)c2ccccc12
InChIInChI=1S/C17H18N6O/c24-16-12-20-23(15-5-2-1-4-14(15)16)13-21-8-10-22(11-9-21)17-18-6-3-7-19-17/h1-7,12H,8-11,13H2/p+1
InChIKeyIDWQZGJJKFHUKY-UHFFFAOYSA-O
MW323.38 g/mol
LogP-0.45
Rot. Bonds3

About 1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]cinnolin-4-one

1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]cinnolin-4-one (PubChem CID 9232372) has the molecular formula C17H19N6O+ and a molecular weight of 323.38 g/mol. Its IUPAC name is 1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]cinnolin-4-one.

Molecular Properties

Compound Name1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]cinnolin-4-one
PubChem CID9232372
Molecular FormulaC17H19N6O+
Molecular Weight323.38 g/mol
Exact Mass323.16
IUPAC Name1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]cinnolin-4-one
SMILESO=c1cnn(C[NH+]2CCN(c3ncccn3)CC2)c2ccccc12
InChIInChI=1S/C17H18N6O/c24-16-12-20-23(15-5-2-1-4-14(15)16)13-21-8-10-22(11-9-21)17-18-6-3-7-19-17/h1-7,12H,8-11,13H2/p+1
InChIKeyIDWQZGJJKFHUKY-UHFFFAOYSA-O
XLogP-0.45
TPSA68.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]cinnolin-4-one?
The IUPAC name of 1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]cinnolin-4-one (CID 9232372) is 1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]cinnolin-4-one.
What is the SMILES notation for 1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]cinnolin-4-one?
The canonical SMILES for 1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]cinnolin-4-one is O=c1cnn(C[NH+]2CCN(c3ncccn3)CC2)c2ccccc12.
What is the InChIKey of 1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]cinnolin-4-one?
The InChIKey is IDWQZGJJKFHUKY-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18N6O/c24-16-12-20-23(15-5-2-1-4-14(15)16)13-21-8-10-22(11-9-21)17-18-6-3-7-19-17/h1-7,12H,8-11,13H2/p+1.
What are the key properties of 1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]cinnolin-4-one?
1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]cinnolin-4-one has a molecular weight of 323.38 g/mol, XLogP of -0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]cinnolin-4-one is sourced from PubChem (CID 9232372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).