3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide

C23H31N6O+ — CID 9069037

About 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide

3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide (PubChem CID 9069037) has the molecular formula C23H31N6O+ and a molecular weight of 407.54 g/mol. Its IUPAC name is 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

• Compound Name: 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide
• PubChem CID: 9069037
• Molecular Formula: C23H31N6O+
• Molecular Weight: 407.54 g/mol
• Exact Mass: 407.26
• IUPAC Name: 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide
• SMILES: Cc1nc2ncnn2c(C)c1CCC(=O)NCc1ccccc1C[NH+]1CCCCC1
• InChI: InChI=1S/C23H30N6O/c1-17-21(18(2)29-23(27-17)25-16-26-29)10-11-22(30)24-14-19-8-4-5-9-20(19)15-28-12-6-3-7-13-28/h4-5,8-9,16H,3,6-7,10-15H2,1-2H3,(H,24,30)/p+1
• InChIKey: QWTMWUUFQXHRGW-UHFFFAOYSA-O
• XLogP: 1.56
• TPSA: 76.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.54
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide?

The IUPAC name of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide (CID 9069037) is 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide.

What is the SMILES notation for 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide?

The canonical SMILES for 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide is Cc1nc2ncnn2c(C)c1CCC(=O)NCc1ccccc1C[NH+]1CCCCC1.

What is the InChIKey of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide?

The InChIKey is QWTMWUUFQXHRGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30N6O/c1-17-21(18(2)29-23(27-17)25-16-26-29)10-11-22(30)24-14-19-8-4-5-9-20(19)15-28-12-6-3-7-13-28/h4-5,8-9,16H,3,6-7,10-15H2,1-2H3,(H,24,30)/p+1.

What are the key properties of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide?

3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide has a molecular weight of 407.54 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 9069037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).