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

C26H21FN7O2+ — CID 166760588

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

5-amino-7-(4-fluorophenyl)-8-(4-methyl-1,3-benzoxazol-3-ium-6-yl)-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 166760588) has the molecular formula C26H21FN7O2+ and a molecular weight of 482.50 g/mol. Its IUPAC name is 5-amino-7-(4-fluorophenyl)-8-(4-methyl-1,3-benzoxazol-3-ium-6-yl)-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

• Compound Name: 5-amino-7-(4-fluorophenyl)-8-(4-methyl-1,3-benzoxazol-3-ium-6-yl)-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
• PubChem CID: 166760588
• Molecular Formula: C26H21FN7O2+
• Molecular Weight: 482.50 g/mol
• Exact Mass: 482.17
• IUPAC Name: 5-amino-7-(4-fluorophenyl)-8-(4-methyl-1,3-benzoxazol-3-ium-6-yl)-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
• SMILES: Cc1ccc(Cn2nc3c(-c4cc(C)c5[nH+]coc5c4)c(-c4ccc(F)cc4)nc(N)n3c2=O)nc1
• InChI: InChI=1S/C26H20FN7O2/c1-14-3-8-19(29-11-14)12-33-26(35)34-24(32-33)21(17-9-15(2)22-20(10-17)36-13-30-22)23(31-25(34)28)16-4-6-18(27)7-5-16/h3-11,13H,12H2,1-2H3,(H2,28,31)/p+1
• InChIKey: YCLLBMADBFTBBS-UHFFFAOYSA-O
• XLogP: 3.57
• TPSA: 118.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.50
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-amino-7-(4-fluorophenyl)-8-(4-methyl-1,3-benzoxazol-3-ium-6-yl)-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 166760588) is 5-amino-7-(4-fluorophenyl)-8-(4-methyl-1,3-benzoxazol-3-ium-6-yl)-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

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

The canonical SMILES for 5-amino-7-(4-fluorophenyl)-8-(4-methyl-1,3-benzoxazol-3-ium-6-yl)-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1ccc(Cn2nc3c(-c4cc(C)c5[nH+]coc5c4)c(-c4ccc(F)cc4)nc(N)n3c2=O)nc1.

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

The InChIKey is YCLLBMADBFTBBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H20FN7O2/c1-14-3-8-19(29-11-14)12-33-26(35)34-24(32-33)21(17-9-15(2)22-20(10-17)36-13-30-22)23(31-25(34)28)16-4-6-18(27)7-5-16/h3-11,13H,12H2,1-2H3,(H2,28,31)/p+1.

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

5-amino-7-(4-fluorophenyl)-8-(4-methyl-1,3-benzoxazol-3-ium-6-yl)-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 482.50 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-7-(4-fluorophenyl)-8-(4-methyl-1,3-benzoxazol-3-ium-6-yl)-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 166760588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).