5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-penta-1,4-diyn-3-ylpyrimidine-2,4-dione

C22H14F2N6O2 — CID 178058867

About 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-penta-1,4-diyn-3-ylpyrimidine-2,4-dione

5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-penta-1,4-diyn-3-ylpyrimidine-2,4-dione (PubChem CID 178058867) has the molecular formula C22H14F2N6O2 and a molecular weight of 432.39 g/mol. Its IUPAC name is 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-penta-1,4-diyn-3-ylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-penta-1,4-diyn-3-ylpyrimidine-2,4-dione
• PubChem CID: 178058867
• Molecular Formula: C22H14F2N6O2
• Molecular Weight: 432.39 g/mol
• Exact Mass: 432.11
• IUPAC Name: 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-penta-1,4-diyn-3-ylpyrimidine-2,4-dione
• SMILES: C#CC(C#C)n1c(C)c(-n2nnc3cc(F)c(F)cc32)c(=O)n(-c2cncc(C)c2)c1=O
• InChI: InChI=1S/C22H14F2N6O2/c1-5-14(6-2)28-13(4)20(30-19-9-17(24)16(23)8-18(19)26-27-30)21(31)29(22(28)32)15-7-12(3)10-25-11-15/h1-2,7-11,14H,3-4H3
• InChIKey: UJTBVZZTJNFUMI-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 87.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.39
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-penta-1,4-diyn-3-ylpyrimidine-2,4-dione?

The IUPAC name of 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-penta-1,4-diyn-3-ylpyrimidine-2,4-dione (CID 178058867) is 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-penta-1,4-diyn-3-ylpyrimidine-2,4-dione.

What is the SMILES notation for 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-penta-1,4-diyn-3-ylpyrimidine-2,4-dione?

The canonical SMILES for 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-penta-1,4-diyn-3-ylpyrimidine-2,4-dione is C#CC(C#C)n1c(C)c(-n2nnc3cc(F)c(F)cc32)c(=O)n(-c2cncc(C)c2)c1=O.

What is the InChIKey of 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-penta-1,4-diyn-3-ylpyrimidine-2,4-dione?

The InChIKey is UJTBVZZTJNFUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2N6O2/c1-5-14(6-2)28-13(4)20(30-19-9-17(24)16(23)8-18(19)26-27-30)21(31)29(22(28)32)15-7-12(3)10-25-11-15/h1-2,7-11,14H,3-4H3.

What are the key properties of 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-penta-1,4-diyn-3-ylpyrimidine-2,4-dione?

5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-penta-1,4-diyn-3-ylpyrimidine-2,4-dione has a molecular weight of 432.39 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-penta-1,4-diyn-3-ylpyrimidine-2,4-dione is sourced from PubChem (CID 178058867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).