2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

C21H26N4O+2 — CID 9253765

IUPAC2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(C[NH+]3CC[NH+](Cc4ccccc4)CC3)cc(=O)n12
InChIInChI=1S/C21H24N4O/c1-17-6-5-9-20-22-19(14-21(26)25(17)20)16-24-12-10-23(11-13-24)15-18-7-3-2-4-8-18/h2-9,14H,10-13,15-16H2,1H3/p+2
InChIKeyAFLVLZYRODOOGU-UHFFFAOYSA-P
MW350.47 g/mol
LogP-0.51
Rot. Bonds4

About 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 9253765) has the molecular formula C21H26N4O+2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID9253765
Molecular FormulaC21H26N4O+2
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(C[NH+]3CC[NH+](Cc4ccccc4)CC3)cc(=O)n12
InChIInChI=1S/C21H24N4O/c1-17-6-5-9-20-22-19(14-21(26)25(17)20)16-24-12-10-23(11-13-24)15-18-7-3-2-4-8-18/h2-9,14H,10-13,15-16H2,1H3/p+2
InChIKeyAFLVLZYRODOOGU-UHFFFAOYSA-P
XLogP-0.51
TPSA43.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (CID 9253765) is 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is Cc1cccc2nc(C[NH+]3CC[NH+](Cc4ccccc4)CC3)cc(=O)n12.
What is the InChIKey of 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is AFLVLZYRODOOGU-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H24N4O/c1-17-6-5-9-20-22-19(14-21(26)25(17)20)16-24-12-10-23(11-13-24)15-18-7-3-2-4-8-18/h2-9,14H,10-13,15-16H2,1H3/p+2.
What are the key properties of 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 350.47 g/mol, XLogP of -0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 9253765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).