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

C22H20N7O3+ — CID 166760209

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

5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-(1,3-oxazol-4-ylmethyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (PubChem CID 166760209) has the molecular formula C22H20N7O3+ and a molecular weight of 430.45 g/mol. Its IUPAC name is 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-(1,3-oxazol-4-ylmethyl)-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-(1,3-oxazol-4-ylmethyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
• PubChem CID: 166760209
• Molecular Formula: C22H20N7O3+
• Molecular Weight: 430.45 g/mol
• Exact Mass: 430.16
• IUPAC Name: 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-(1,3-oxazol-4-ylmethyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
• SMILES: Cc1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n(Cc4cocn4)nc23)cc(CO)n1
• InChI: InChI=1S/C22H19N7O3/c1-13-7-15(8-16(10-30)25-13)18-19(14-5-3-2-4-6-14)26-21(23)29-20(18)27-28(22(29)31)9-17-11-32-12-24-17/h2-8,11-12,30H,9-10H2,1H3,(H2,23,26)/p+1
• InChIKey: YXCLPEIJGUEPJK-UHFFFAOYSA-O
• XLogP: 1.46
• TPSA: 138.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.45
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-(1,3-oxazol-4-ylmethyl)-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-(1,3-oxazol-4-ylmethyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (CID 166760209) is 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-(1,3-oxazol-4-ylmethyl)-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-(1,3-oxazol-4-ylmethyl)-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-(1,3-oxazol-4-ylmethyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is Cc1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n(Cc4cocn4)nc23)cc(CO)n1.

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

The InChIKey is YXCLPEIJGUEPJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19N7O3/c1-13-7-15(8-16(10-30)25-13)18-19(14-5-3-2-4-6-14)26-21(23)29-20(18)27-28(22(29)31)9-17-11-32-12-24-17/h2-8,11-12,30H,9-10H2,1H3,(H2,23,26)/p+1.

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

5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-(1,3-oxazol-4-ylmethyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one has a molecular weight of 430.45 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-(1,3-oxazol-4-ylmethyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is sourced from PubChem (CID 166760209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).