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

C23H22N7O2+ — CID 166760083

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

5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (PubChem CID 166760083) has the molecular formula C23H22N7O2+ and a molecular weight of 428.48 g/mol. Its IUPAC name is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-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-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
• PubChem CID: 166760083
• Molecular Formula: C23H22N7O2+
• Molecular Weight: 428.48 g/mol
• Exact Mass: 428.18
• IUPAC Name: 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
• SMILES: Cc1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n(Cc4cc(C)on4)nc23)cc(C)n1
• InChI: InChI=1S/C23H21N7O2/c1-13-9-17(10-14(2)25-13)19-20(16-7-5-4-6-8-16)26-22(24)30-21(19)27-29(23(30)31)12-18-11-15(3)32-28-18/h4-11H,12H2,1-3H3,(H2,24,26)/p+1
• InChIKey: KIMTUOMKHGKNPB-UHFFFAOYSA-O
• XLogP: 2.58
• TPSA: 118.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.48
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-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-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (CID 166760083) is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one.

What is the SMILES notation for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-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-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is Cc1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n(Cc4cc(C)on4)nc23)cc(C)n1.

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

The InChIKey is KIMTUOMKHGKNPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21N7O2/c1-13-9-17(10-14(2)25-13)19-20(16-7-5-4-6-8-16)26-22(24)30-21(19)27-29(23(30)31)12-18-11-15(3)32-28-18/h4-11H,12H2,1-3H3,(H2,24,26)/p+1.

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

5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one has a molecular weight of 428.48 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 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-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is sourced from PubChem (CID 166760083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).