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

C25H24N7O2+ — CID 166760530

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

5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (PubChem CID 166760530) has the molecular formula C25H24N7O2+ and a molecular weight of 454.51 g/mol. Its IUPAC name is 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one.

Molecular Properties

• Compound Name: 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
• PubChem CID: 166760530
• Molecular Formula: C25H24N7O2+
• Molecular Weight: 454.51 g/mol
• Exact Mass: 454.20
• IUPAC Name: 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
• SMILES: Cc1ccc(Cn2nc3c(-c4cc(C)nc(CO)c4)c(-c4ccccc4)[nH+]c(N)n3c2=O)nc1
• InChI: InChI=1S/C25H23N7O2/c1-15-8-9-19(27-12-15)13-31-25(34)32-23(30-31)21(18-10-16(2)28-20(11-18)14-33)22(29-24(32)26)17-6-4-3-5-7-17/h3-12,33H,13-14H2,1-2H3,(H2,26,29)/p+1
• InChIKey: GUSPLDZXZXFPAQ-UHFFFAOYSA-O
• XLogP: 2.17
• TPSA: 125.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.51
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (CID 166760530) is 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one.

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

The canonical SMILES for 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is Cc1ccc(Cn2nc3c(-c4cc(C)nc(CO)c4)c(-c4ccccc4)[nH+]c(N)n3c2=O)nc1.

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

The InChIKey is GUSPLDZXZXFPAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H23N7O2/c1-15-8-9-19(27-12-15)13-31-25(34)32-23(30-31)21(18-10-16(2)28-20(11-18)14-33)22(29-24(32)26)17-6-4-3-5-7-17/h3-12,33H,13-14H2,1-2H3,(H2,26,29)/p+1.

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

5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one has a molecular weight of 454.51 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is sourced from PubChem (CID 166760530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).