5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[3-hydroxy-2-(hydroxymethyl)propyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one

C22H25N6O3+ — CID 166760318

About 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[3-hydroxy-2-(hydroxymethyl)propyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one

5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[3-hydroxy-2-(hydroxymethyl)propyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (PubChem CID 166760318) has the molecular formula C22H25N6O3+ and a molecular weight of 421.48 g/mol. Its IUPAC name is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[3-hydroxy-2-(hydroxymethyl)propyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one.

Molecular Properties

• Compound Name: 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[3-hydroxy-2-(hydroxymethyl)propyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
• PubChem CID: 166760318
• Molecular Formula: C22H25N6O3+
• Molecular Weight: 421.48 g/mol
• Exact Mass: 421.20
• IUPAC Name: 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[3-hydroxy-2-(hydroxymethyl)propyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
• SMILES: Cc1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n(CC(CO)CO)nc23)cc(C)n1
• InChI: InChI=1S/C22H24N6O3/c1-13-8-17(9-14(2)24-13)18-19(16-6-4-3-5-7-16)25-21(23)28-20(18)26-27(22(28)31)10-15(11-29)12-30/h3-9,15,29-30H,10-12H2,1-2H3,(H2,23,25)/p+1
• InChIKey: PJXRYQWZPBYYTN-UHFFFAOYSA-O
• XLogP: 0.84
• TPSA: 132.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.48
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[3-hydroxy-2-(hydroxymethyl)propyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?

The IUPAC name of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[3-hydroxy-2-(hydroxymethyl)propyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (CID 166760318) is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[3-hydroxy-2-(hydroxymethyl)propyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one.

What is the SMILES notation for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[3-hydroxy-2-(hydroxymethyl)propyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?

The canonical SMILES for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[3-hydroxy-2-(hydroxymethyl)propyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is Cc1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n(CC(CO)CO)nc23)cc(C)n1.

What is the InChIKey of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[3-hydroxy-2-(hydroxymethyl)propyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?

The InChIKey is PJXRYQWZPBYYTN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24N6O3/c1-13-8-17(9-14(2)24-13)18-19(16-6-4-3-5-7-16)25-21(23)28-20(18)26-27(22(28)31)10-15(11-29)12-30/h3-9,15,29-30H,10-12H2,1-2H3,(H2,23,25)/p+1.

What are the key properties of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[3-hydroxy-2-(hydroxymethyl)propyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?

5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[3-hydroxy-2-(hydroxymethyl)propyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one has a molecular weight of 421.48 g/mol, XLogP of 0.84, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[3-hydroxy-2-(hydroxymethyl)propyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is sourced from PubChem (CID 166760318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).