2-[[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one;dihydrochloride

C20H28Cl2N6O2 — CID 154892433

About 2-[[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one;dihydrochloride

2-[[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one;dihydrochloride (PubChem CID 154892433) has the molecular formula C20H28Cl2N6O2 and a molecular weight of 455.39 g/mol. Its IUPAC name is 2-[[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one;dihydrochloride.

Molecular Properties

• Compound Name: 2-[[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one;dihydrochloride
• PubChem CID: 154892433
• Molecular Formula: C20H28Cl2N6O2
• Molecular Weight: 455.39 g/mol
• Exact Mass: 454.17
• IUPAC Name: 2-[[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one;dihydrochloride
• SMILES: CCn1c(CC2CCNCC2)nn(Cc2cc(=O)n3ccc(C)cc3n2)c1=O.Cl.Cl
• InChI: InChI=1S/C20H26N6O2.2ClH/c1-3-24-18(11-15-4-7-21-8-5-15)23-26(20(24)28)13-16-12-19(27)25-9-6-14(2)10-17(25)22-16;;/h6,9-10,12,15,21H,3-5,7-8,11,13H2,1-2H3;2*1H
• InChIKey: LOCZMZABQUSCIH-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 86.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.39
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one;dihydrochloride?

The IUPAC name of 2-[[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one;dihydrochloride (CID 154892433) is 2-[[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one;dihydrochloride.

What is the SMILES notation for 2-[[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one;dihydrochloride?

The canonical SMILES for 2-[[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one;dihydrochloride is CCn1c(CC2CCNCC2)nn(Cc2cc(=O)n3ccc(C)cc3n2)c1=O.Cl.Cl.

What is the InChIKey of 2-[[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one;dihydrochloride?

The InChIKey is LOCZMZABQUSCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2.2ClH/c1-3-24-18(11-15-4-7-21-8-5-15)23-26(20(24)28)13-16-12-19(27)25-9-6-14(2)10-17(25)22-16;;/h6,9-10,12,15,21H,3-5,7-8,11,13H2,1-2H3;2*1H.

What are the key properties of 2-[[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one;dihydrochloride?

2-[[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one;dihydrochloride has a molecular weight of 455.39 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one;dihydrochloride is sourced from PubChem (CID 154892433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).